4-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]benzoic acid

Formula:C16H12N2O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]benzoic acid is a drug-like molecule.

MolName	4-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]benzoic acid
MolecularFormula	C16H12N2O4
Smiles	[O-][N+](c1ccc(/C=C/C=N/c(cc2)ccc2C(O)=O)cc1)=O
InChI	InChI=1S/C16H12N2O4/c19-16(20)13-5-7-14(8-6-13)17-11-1-2-12-3-9-15(10-4-12)18(21)22/h1-11H,(H,19,20)
InChIK	MTAWZMIULVBHNF-UHFFFAOYSA-N
TotalMolweight	296.281
Molweight	296.281
MonoisotopicMass	296.079708
CLogP	1.6152
CLogS	-3.923
H Acceptors	6
H Donors	1
TotalSurfaceArea	232.05
Relative PSA	0.29334
PolarSurfaceArea	95.48
Druglikeness	-5.2286
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.72727
Fragments	1
Non HAtoms	22
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	4
AcidicOxygens	2
StereoCon

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