2-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid

Formula:C19H13N2O7Cl Mutagenic:none Tumorigenic:none Reproductive Effective:low 2-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid is a drug-like molecule.

MolName	2-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
MolecularFormula	C19H13N2O7Cl
Smiles	[O-][N+](c1c([C@@H](/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(CC(O)=O)C2=O)cccc1)=O
InChI	InChI=1S/C19H13ClN2O7/c20-11-7-5-10(6-8-11)17(25)15-16(12-3-1-2-4-13(12)22(28)29)21(9-14(23)24)19(27)18(15)26/h1-8,16,25H,9H2,(H,23,24)/t16-/m0/s1
InChIK	NCVQBTBIWQKPCG-INIZCTEOSA-N
TotalMolweight	416.772
Molweight	416.772
MonoisotopicMass	416.04113
CLogP	0.7535
CLogS	-3.119
H Acceptors	9
H Donors	2
TotalSurfaceArea	284.04
Relative PSA	0.34956
PolarSurfaceArea	140.73
Druglikeness	-10.275
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.41379
Fragments	1
Non HAtoms	29
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon	this enantiomer

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1 - 2-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid | 2 - 2-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid

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