(E)-3-[5-[(E)-2-carboxyethenyl]-2,4-dinitrophenyl]prop-2-enoic acid

Formula:C12H8N2O8 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-[5-[(E)-2-carboxyethenyl]-2,4-dinitrophenyl]prop-2-enoic acid is a drug-like molecule.

MolName	(E)-3-[5-[(E)-2-carboxyethenyl]-2,4-dinitrophenyl]prop-2-enoic acid
MolecularFormula	C12H8N2O8
Smiles	[O-][N+](c1cc([N+]([O-])=O)c(/C=C/C(O)=O)cc1/C=C/C(O)=O)=O
InChI	InChI=1S/C12H8N2O8/c15-11(16)3-1-7-5-8(2-4-12(17)18)10(14(21)22)6-9(7)13(19)20/h1-6H,(H,15,16)(H,17,18)
InChIK	NBDUJRHQDFHGFZ-UHFFFAOYSA-N
TotalMolweight	308.202
Molweight	308.202
MonoisotopicMass	308.028068
CLogP	-0.555
CLogS	-3.302
H Acceptors	10
H Donors	2
TotalSurfaceArea	221.8
Relative PSA	0.51001
PolarSurfaceArea	166.24
Druglikeness	-4.934
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.5
Fragments	1
Non HAtoms	22
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	6
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	4
Symmetricatoms	10
AcidicOxygens	4
StereoCon

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