4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-nitrophenolate

Formula:C16H10N3O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-nitrophenolate is a drug-like molecule.

MolName	4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-nitrophenolate
MolecularFormula	C16H10N3O4
Smiles	N#C/C(/C(Nc1ccccc1)=O)=C\c(cc1)cc([N+]([O-])=O)c1[O-]
InChI	InChI=1S/C16H11N3O4/c17-10-12(16(21)18-13-4-2-1-3-5-13)8-11-6-7-15(20)14(9-11)19(22)23/h1-9,20H,(H,18,21)/p-1
InChIK	SATDNWVQUANNRD-UHFFFAOYSA-M
TotalMolweight	308.272
Molweight	308.272
MonoisotopicMass	308.067132
CLogP	0.143
CLogS	-3.934
H Acceptors	7
H Donors	1
TotalSurfaceArea	239.85
Relative PSA	0.34505
PolarSurfaceArea	121.77
Druglikeness	-6.8294
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.56522
Fragments	1
Non HAtoms	23
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
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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