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3-(hydroxymethyl)-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:C28H23N3O7 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(hydroxymethyl)-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-(hydroxymethyl)-5-(3-nitrophenyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC28H23N3O7
Smiles[O-][N+](c1cc(N(C(C(C23)C(c4ccc(/C=C/c5ccccc5)cc4)NC3(CO)C(O)=O)=O)C2=O)ccc1)=O
InChIInChI=1S/C28H23N3O7/c32-16-28(27(35)36)23-22(25(33)30(26(23)34)20-7-4-8-21(15-20)31(37)38)24(29-28)19-13-11-18(12-14-19)10-9-17-5-2-1-3-6-17/h1-15,22-24,29,32H,16H2,(H,35,36)
InChIKZEXWJODLPMMEBW-UHFFFAOYSA-N
TotalMolweight513.505
Molweight513.505
MonoisotopicMass513.153602
CLogP-0.544
CLogS-5.098
H Acceptors10
H Donors3
TotalSurfaceArea365.33
Relative PSA0.30315
PolarSurfaceArea152.76
Druglikeness-1.6703
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.5
Fragments1
Non HAtoms38
NonCHAtoms10
Electronegative Atoms10
StereoCenters4
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms9
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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