(E)-3-(2-chlorophenyl)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide

Formula:C17H9N3O3ClF3 Mutagenic:none Tumorigenic:high Reproductive Effective:none (E)-3-(2-chlorophenyl)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide is a drug-like molecule.

MolName	(E)-3-(2-chlorophenyl)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
MolecularFormula	C17H9N3O3ClF3
Smiles	N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c(cccc1)c1Cl
InChI	InChI=1S/C17H9ClF3N3O3/c18-14-4-2-1-3-10(14)7-11(9-22)16(25)23-15-6-5-12(24(26)27)8-13(15)17(19,20)21/h1-8H,(H,23,25)
InChIK	SQTAGROHRMDCSB-UHFFFAOYSA-N
TotalMolweight	395.723
Molweight	395.723
MonoisotopicMass	395.028453
CLogP	3.521
CLogS	-5.744
H Acceptors	6
H Donors	1
TotalSurfaceArea	277.2
Relative PSA	0.24704
PolarSurfaceArea	98.71
Druglikeness	-13.973
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.51852
Fragments	1
Non HAtoms	27
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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