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

Formula:C32H31N3O7 Mutagenic:low Tumorigenic:high Reproductive Effective:high 5-(4-hydroxybutyl)-3-[(4-nitrophenyl)methyl]-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.
MolName5-(4-hydroxybutyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC32H31N3O7
Smiles[O-][N+](c1ccc(CC(C(C2C(N3CCCCO)=O)C3=O)(C(O)=O)NC2c2ccc(/C=C/c3ccccc3)cc2)cc1)=O
InChIInChI=1S/C32H31N3O7/c36-19-5-4-18-34-29(37)26-27(30(34)38)32(31(39)40,20-23-12-16-25(17-13-23)35(41)42)33-28(26)24-14-10-22(11-15-24)9-8-21-6-2-1-3-7-21/h1-3,6-17,26-28,33,36H,4-5,18-20H2,(H,39,40)
InChIKDVVQZMWEBMZNQF-UHFFFAOYSA-N
TotalMolweight569.612
Molweight569.612
MonoisotopicMass569.216202
CLogP0.7178
CLogS-5.228
H Acceptors10
H Donors3
TotalSurfaceArea420.37
Relative PSA0.26346
PolarSurfaceArea152.76
Druglikeness-6.6388
Mutageniclow
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.47619
Fragments1
Non HAtoms42
NonCHAtoms10
Electronegative Atoms10
StereoCenters4
Rotatable Bond11
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms13
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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