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

Formula:C23H19N3O8 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-(carboxymethyl)-5-(3-nitrophenyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName3-(carboxymethyl)-5-(3-nitrophenyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC23H19N3O8
Smiles[O-][N+](c1cc(N(C(C(C23)C(/C=C/c4ccccc4)NC3(CC(O)=O)C(O)=O)=O)C2=O)ccc1)=O
InChIInChI=1S/C23H19N3O8/c27-17(28)12-23(22(31)32)19-18(16(24-23)10-9-13-5-2-1-3-6-13)20(29)25(21(19)30)14-7-4-8-15(11-14)26(33)34/h1-11,16,18-19,24H,12H2,(H,27,28)(H,31,32)/b10-9+
InChIKDLYGCRUGTBHQKU-MDZDMXLPSA-N
TotalMolweight465.417
Molweight465.417
MonoisotopicMass465.117217
CLogP-2.0647
CLogS-4.038
H Acceptors11
H Donors3
TotalSurfaceArea323.32
Relative PSA0.38287
PolarSurfaceArea169.83
Druglikeness-2.099
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.44118
Fragments1
Non HAtoms34
NonCHAtoms11
Electronegative Atoms11
StereoCenters4
Rotatable Bond7
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms9
Symmetricatoms2
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens3
StereoConunknown chirality

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