4-[(E)-1-cyano-2-(4-nitrophenyl)ethenyl]benzoic acid

Formula:C16H10N2O4 Mutagenic:none Tumorigenic:low Reproductive Effective:high 4-[(E)-1-cyano-2-(4-nitrophenyl)ethenyl]benzoic acid is a drug-like molecule.

MolName	4-[(E)-1-cyano-2-(4-nitrophenyl)ethenyl]benzoic acid
MolecularFormula	C16H10N2O4
Smiles	N#C/C(/c(cc1)ccc1C(O)=O)=C/c(cc1)ccc1[N+]([O-])=O
InChI	InChI=1S/C16H10N2O4/c17-10-14(12-3-5-13(6-4-12)16(19)20)9-11-1-7-15(8-2-11)18(21)22/h1-9H,(H,19,20)
InChIK	YMHPKMIUQHPZBF-UHFFFAOYSA-N
TotalMolweight	294.265
Molweight	294.265
MonoisotopicMass	294.064058
CLogP	1.8961
CLogS	-4.102
H Acceptors	6
H Donors	1
TotalSurfaceArea	227.21
Relative PSA	0.30861
PolarSurfaceArea	106.91
Druglikeness	-9.933
Mutagenic	none
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.63636
Fragments	1
Non HAtoms	22
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	4
AcidicOxygens	2
StereoCon

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