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

Formula:C21H16NO7Cl Mutagenic:none Tumorigenic:none Reproductive Effective:low 3-[(3E)-2-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid is a drug-like molecule.

MolName	3-[(3E)-2-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
MolecularFormula	C21H16NO7Cl
Smiles	OC(CCN(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c(cc2)cc3c2OCO3)C1=O)=O
InChI	InChI=1S/C21H16ClNO7/c22-13-4-1-11(2-5-13)19(26)17-18(12-3-6-14-15(9-12)30-10-29-14)23(8-7-16(24)25)21(28)20(17)27/h1-6,9,18,26H,7-8,10H2,(H,24,25)/t18-/m1/s1
InChIK	XTKDFICFQQEHOF-GOSISDBHSA-N
TotalMolweight	429.811
Molweight	429.811
MonoisotopicMass	429.061531
CLogP	2.2409
CLogS	-3.64
H Acceptors	8
H Donors	2
TotalSurfaceArea	294.39
Relative PSA	0.30188
PolarSurfaceArea	113.37
Druglikeness	0.54965
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.43333
Fragments	1
Non HAtoms	30
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	1
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon	racemate

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1 - 3-[(3E)-2-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid | 2 - 3-[(3E)-2-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid

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