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

Formula:C34H28N4O6 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC34H28N4O6
Smiles[O-][N+](c1ccc(CC(C(C2C(N3Cc4ncccc4)=O)C3=O)(C(O)=O)NC2c2ccc(/C=C/c3ccccc3)cc2)cc1)=O
InChIInChI=1S/C34H28N4O6/c39-31-28-29(32(40)37(31)21-26-8-4-5-19-35-26)34(33(41)42,20-24-13-17-27(18-14-24)38(43)44)36-30(28)25-15-11-23(12-16-25)10-9-22-6-2-1-3-7-22/h1-19,28-30,36H,20-21H2,(H,41,42)
InChIKGRDVCLDVVTVXLF-UHFFFAOYSA-N
TotalMolweight588.618
Molweight588.618
MonoisotopicMass588.200886
CLogP0.8006
CLogS-5.447
H Acceptors10
H Donors2
TotalSurfaceArea431.26
Relative PSA0.25187
PolarSurfaceArea145.42
Druglikeness-1.489
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.45455
Fragments1
Non HAtoms44
NonCHAtoms10
Electronegative Atoms10
StereoCenters4
Rotatable Bond9
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms9
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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