(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoic acid

Formula:C10H6N2O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoic acid is a drug-like molecule.

MolName	(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoic acid
MolecularFormula	C10H6N2O4
Smiles	N#C/C(/C(O)=O)=C\c1cccc([N+]([O-])=O)c1
InChI	InChI=1S/C10H6N2O4/c11-6-8(10(13)14)4-7-2-1-3-9(5-7)12(15)16/h1-5H,(H,13,14)
InChIK	PJGINNBZKZIMNJ-UHFFFAOYSA-N
TotalMolweight	218.168
Molweight	218.168
MonoisotopicMass	218.032758
CLogP	0.4043
CLogS	-2.731
H Acceptors	6
H Donors	1
TotalSurfaceArea	167.45
Relative PSA	0.41875
PolarSurfaceArea	106.91
Druglikeness	-8.9549
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.5625
Fragments	1
Non HAtoms	16
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	2
AcidicOxygens	2
StereoCon

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