3-benzyl-5-(3-nitrophenyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C28H23N3O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-benzyl-5-(3-nitrophenyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.

MolName	3-benzyl-5-(3-nitrophenyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormula	C28H23N3O6
Smiles	[O-][N+](c1cc(N(C(C(C23)C(/C=C/c4ccccc4)NC3(Cc3ccccc3)C(O)=O)=O)C2=O)ccc1)=O
InChI	InChI=1S/C28H23N3O6/c32-25-23-22(15-14-18-8-3-1-4-9-18)29-28(27(34)35,17-19-10-5-2-6-11-19)24(23)26(33)30(25)20-12-7-13-21(16-20)31(36)37/h1-16,22-24,29H,17H2,(H,34,35)/b15-14+
InChIK	YVYVDXDUIARJOC-CCEZHUSRSA-N
TotalMolweight	497.506
Molweight	497.506
MonoisotopicMass	497.158687
CLogP	0.1991
CLogS	-5.428
H Acceptors	9
H Donors	2
TotalSurfaceArea	358.98
Relative PSA	0.27202
PolarSurfaceArea	132.53
Druglikeness	-2.5922
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.40541
Fragments	1
Non HAtoms	37
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	4
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	8
Symmetricatoms	4
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
AcidicOxygens	2
StereoCon	unknown chirality

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1 - 3-benzyl-5-(3-nitrophenyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 3-benzyl-5-(3-nitrophenyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

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