[4-[(E)-3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate

Formula:C23H14N3O5Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(E)-3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate is a drug-like molecule.

MolName	[4-[(E)-3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate
MolecularFormula	C23H14N3O5Cl
Smiles	N#C/C(/C(Nc(ccc(Cl)c1)c1[N+]([O-])=O)=O)=C\c(cc1)ccc1OC(c1ccccc1)=O
InChI	InChI=1S/C23H14ClN3O5/c24-18-8-11-20(21(13-18)27(30)31)26-22(28)17(14-25)12-15-6-9-19(10-7-15)32-23(29)16-4-2-1-3-5-16/h1-13H,(H,26,28)
InChIK	NNROHSFCTFANCO-UHFFFAOYSA-N
TotalMolweight	447.833
Molweight	447.833
MonoisotopicMass	447.062199
CLogP	4.1032
CLogS	-6.436
H Acceptors	8
H Donors	1
TotalSurfaceArea	335.25
Relative PSA	0.27299
PolarSurfaceArea	125.01
Druglikeness	-6.7807
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.59375
Fragments	1
Non HAtoms	32
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	2
Symmetricatoms	4
Amides	1
AcidicOxygens	1
StereoCon

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