6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid

Formula:C24H22N2O9 Mutagenic:none Tumorigenic:none Reproductive Effective:low 6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is not a drug-like molecule.

MolName	6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
MolecularFormula	C24H22N2O9
Smiles	[O-][N+](c(cc1)ccc1/C(/O)=C(\C(c(cc1)cc2c1OCO2)N(CCCCCC(O)=O)C1=O)/C1=O)=O
InChI	InChI=1S/C24H22N2O9/c27-19(28)4-2-1-3-11-25-21(15-7-10-17-18(12-15)35-13-34-17)20(23(30)24(25)31)22(29)14-5-8-16(9-6-14)26(32)33/h5-10,12,21,29H,1-4,11,13H2,(H,27,28)/t21-/m1/s1
InChIK	MMXCNUSYKMRUAR-OAQYLSRUSA-N
TotalMolweight	482.444
Molweight	482.444
MonoisotopicMass	482.132533
CLogP	2.0765
CLogS	-4.174
H Acceptors	11
H Donors	2
TotalSurfaceArea	343.92
Relative PSA	0.34685
PolarSurfaceArea	159.19
Druglikeness	-14.145
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.48571
Fragments	1
Non HAtoms	35
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	1
Rotatable Bond	9
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	12
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon	racemate

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