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1 hit(s) found in 0.10 seconds
Search term: YKDUYNZYHBPQJN-WGDLNXRIBT
Found by InChIKey (full match)
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ChemSpider ID: |
4534375
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Empirical Formula: |
C24H18Cl4O4S2
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Molecular Weight: |
576.3393
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Nominal Mass: |
574
Da
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Average Mass: |
576.3393
Da
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Monoisotopic Mass: |
573.94006
Da
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Systematic Name: |
2,4-dichloro-1-[(E)-2-[[2-[[(E)-2-(2,4-dichlorophenyl)vinyl]sulfonylmethyl]phenyl]methylsulfonyl]vinyl]benzene
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SMILES: |
Clc3cc(Cl)ccc3/C=C/S(=O)(=O)Cc1ccccc1CS(=O)(=O)\C=C\c2ccc(Cl)cc2Cl
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InChI: |
InChI=1/C24H18Cl4O4S2/c25-21-7-5-17(23(27)13-21)9-11-33(29,30)15-19-3-1-2-4-20(19)16-34(31,32)12-10-18-6-8-22(26)14-24(18)28/h1-14H,15-16H2/b11-9+,12-10+
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InChIKey: |
YKDUYNZYHBPQJN-WGDLNXRIBT
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Std. InChI: |
InChI=1S/C24H18Cl4O4S2/c25-21-7-5-17(23(27)13-21)9-11-33(29,30)15-19-3-1-2-4-20(19)16-34(31,32)12-10-18-6-8-22(26)14-24(18)28/h1-14H,15-16H2/b11-9+,12-10+
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Std. InChIKey: |
YKDUYNZYHBPQJN-WGDLNXRISA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
2,4-Dichloro-1-(2-((2-(((2-(2,4-dichlorophenyl)vinyl)sulfonyl)methyl)benzyl)sulfonyl)vinyl)benzene
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
7.31
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
4
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#H bond donors: |
0
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#Freely Rotating Bonds: |
8
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Polar Surface Area: |
85.04
Å2
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Index of Refraction: |
1.656
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Molar Refractivity: |
140.72
cm3
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Molar Volume: |
382.6
cm3
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Polarizability: |
55.78
10-24cm3
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Surface Tension: |
60.5
dyne/cm
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Density: |
1.506
g/cm3
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Flash Point: |
446.5
°C
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Enthalpy of Vaporization: |
114.31
kJ/mol
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Boiling Point: |
814.6
°C at 760 mmHg
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Vapour Pressure: |
1.39E-25
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12, 4, 10, 0, 6, 18, 0, 0, 0, 4, 12, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.99 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.33 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.04 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.02 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.02 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.02 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.01 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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