Nitro(phenyl)methyl trichloroacetate

ChemSpider ID: 11396017
Molecular Formula: C₉H₆Cl₃NO₄
Monoisotopic mass: 296.936249 Da
Systematic name

Nitro(phenyl)methyl trichloroacetate
SMILES and InChIs

SMILES:

ClC(Cl)(Cl)C(=O)OC(N(=O)=O)c1ccccc1 Copied

Std. InChI:

InChI=1S/C9H6Cl3NO4/c10-9(11,12)8(14)17-7(13(15)16)6-4-2-1-3-5-6/h1-5,7H Copied

Std. InChIKey:

ACERAGFRJFAUKC-UHFFFAOYSA-N Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.632	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.16	ACD/LogD (pH 7.4):	1.13
ACD/BCF (pH 5.5):	1.13	ACD/BCF (pH 7.4):	1.07
ACD/KOC (pH 5.5):	7.54	ACD/KOC (pH 7.4):	7.13
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	72.12 Å²
Index of Refraction:	1.575	Molar Refractivity:	62.749 cm³
Molar Volume:	189.969 cm³	Polarizability:	24.875 10^-24cm³
Surface Tension:	54.4389991760254 dyne/cm	Density:	1.571 g/cm³
Flash Point:	166.684 °C	Enthalpy of Vaporization:	59.677 kJ/mol
Boiling Point:	351.999 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.77
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Serine Proteases	FXa, factor Xa	1f0r	0.05
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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Nitro(phenyl)methyl trichloroacetate

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Std. InChI:

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Nitro(phenyl)methyl trichloroacetate

SMILES:

Std. InChI:

Std. InChIKey:

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Properties

Spectra

CIFs

Patents

Pharmacological Links

SimBioSys LASSO

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