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1 hit(s) found in 0.09 seconds
Search term: ADHLFLMQYRNWOT-UHFFFAOYAR
Found by InChIKey (full match)
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ChemSpider ID: |
3351524
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Empirical Formula: |
C25H24Br2Cl2N2O5
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Molecular Weight: |
663.1825
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Nominal Mass: |
660
Da
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Average Mass: |
663.1825
Da
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Monoisotopic Mass: |
659.942887
Da
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Systematic Name: |
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SMILES: |
Brc1cc(c(O)cc1)C5/C3=C/CC2C(=O)N(C(=O)C2C3CC4(Cl)C(=O)N(C(=O)C45Cl)CBr)C(C)(C)C
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InChI: |
InChI=1/C25H24Br2Cl2N2O5/c1-23(2,3)31-19(33)13-6-5-12-15(17(13)20(31)34)9-24(28)21(35)30(10-26)22(36)25(24,29)18(12)14-8-11(27)4-7-16(14)32/h4-5,7-8,13,15,17-18,32H,6,9-10H2,1-3H3
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InChIKey: |
ADHLFLMQYRNWOT-UHFFFAOYAR
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Std. InChI: |
InChI=1S/C25H24Br2Cl2N2O5/c1-23(2,3)31-19(33)13-6-5-12-15(17(13)20(31)34)9-24(28)21(35)30(10-26)22(36)25(24,29)18(12)14-8-11(27)4-7-16(14)32/h4-5,7-8,13,15,17-18,32H,6,9-10H2,1-3H3
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Std. InChIKey: |
ADHLFLMQYRNWOT-UHFFFAOYSA-N
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ACD/LogP: |
4.83
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
4.83
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ACD/LogD (pH 7.4): |
4.82
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ACD/BCF (pH 5.5): |
2764.29
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ACD/BCF (pH 7.4): |
2722.37
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ACD/KOC (pH 5.5): |
10117.11
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ACD/KOC (pH 7.4): |
9963.69
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#H bond acceptors: |
7
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#H bond donors: |
1
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#Freely Rotating Bonds: |
4
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Polar Surface Area: |
83.99
Å2
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Index of Refraction: |
1.694
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Molar Refractivity: |
141.05
cm3
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Molar Volume: |
367.2
cm3
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Polarizability: |
55.91
10-24cm3
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Surface Tension: |
75.3
dyne/cm
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Density: |
1.8
g/cm3
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Flash Point: |
389.4
°C
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Enthalpy of Vaporization: |
108.96
kJ/mol
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Boiling Point: |
720.2
°C at 760 mmHg
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Vapour Pressure: |
1.96E-21
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 8, 0, 0, 1, 2, 19, 3, 0, 1, 9, 5, 2, 0, 2, 12, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.04 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 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 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
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