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

Formula:C29H23N3O8 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(carboxymethyl)-5-(3-nitrophenyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-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-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC29H23N3O8
Smiles[O-][N+](c1cc(N(C(C(C23)C(c4ccc(/C=C/c5ccccc5)cc4)NC3(CC(O)=O)C(O)=O)=O)C2=O)ccc1)=O
InChIInChI=1S/C29H23N3O8/c33-22(34)16-29(28(37)38)24-23(26(35)31(27(24)36)20-7-4-8-21(15-20)32(39)40)25(30-29)19-13-11-18(12-14-19)10-9-17-5-2-1-3-6-17/h1-15,23-25,30H,16H2,(H,33,34)(H,37,38)
InChIKOFGLNXKCLQIJLZ-UHFFFAOYSA-N
TotalMolweight541.515
Molweight541.515
MonoisotopicMass541.148517
CLogP-0.4392
CLogS-5.35
H Acceptors11
H Donors3
TotalSurfaceArea383.08
Relative PSA0.32314
PolarSurfaceArea169.83
Druglikeness-2.099
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.475
Fragments1
Non HAtoms40
NonCHAtoms11
Electronegative Atoms11
StereoCenters4
Rotatable Bond8
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms9
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens3
StereoConunknown chirality

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