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

Formula:C21H17N2O7Cl Mutagenic:none Tumorigenic:none Reproductive Effective:low 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid is a drug-like molecule.

MolName	4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
MolecularFormula	C21H17N2O7Cl
Smiles	[O-][N+](c1c(C(/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(CCCC(O)=O)C2=O)cccc1)=O
InChI	InChI=1S/C21H17ClN2O7/c22-13-9-7-12(8-10-13)19(27)17-18(14-4-1-2-5-15(14)24(30)31)23(21(29)20(17)28)11-3-6-16(25)26/h1-2,4-5,7-10,18,27H,3,6,11H2,(H,25,26)/t18-/m1/s1
InChIK	QXKNTHCHHLHZCK-GOSISDBHSA-N
TotalMolweight	444.826
Molweight	444.826
MonoisotopicMass	444.07243
CLogP	1.6623
CLogS	-3.659
H Acceptors	9
H Donors	2
TotalSurfaceArea	311.56
Relative PSA	0.31869
PolarSurfaceArea	140.73
Druglikeness	-5.401
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.45161
Fragments	1
Non HAtoms	31
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon	racemate

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