2-[[(E)-2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid

Formula:C17H11N3O5 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[[(E)-2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid is a drug-like molecule.

MolName	2-[[(E)-2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
MolecularFormula	C17H11N3O5
Smiles	N#C/C(/C(Nc(cccc1)c1C(O)=O)=O)=C\c(cccc1)c1[N+]([O-])=O
InChI	InChI=1S/C17H11N3O5/c18-10-12(9-11-5-1-4-8-15(11)20(24)25)16(21)19-14-7-3-2-6-13(14)17(22)23/h1-9H,(H,19,21)(H,22,23)
InChIK	TZDIIPWGCAABCV-UHFFFAOYSA-N
TotalMolweight	337.29
Molweight	337.29
MonoisotopicMass	337.069872
CLogP	1.5518
CLogS	-4.243
H Acceptors	8
H Donors	2
TotalSurfaceArea	256.42
Relative PSA	0.369
PolarSurfaceArea	136.01
Druglikeness	-6.8933
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.48
Fragments	1
Non HAtoms	25
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Amides	1
AcidicOxygens	2
StereoCon

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