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5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C36H26N2O6 Mutagenic:high Tumorigenic:low Reproductive Effective:high 5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC36H26N2O6
SmilesOC(C(C(C1C(N2Cc(cc3)cc(C(c4c5cccc4)=O)c3C5=O)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C36H26N2O6/c39-32-24-8-4-5-9-25(24)33(40)27-18-22(14-17-26(27)32)19-38-34(41)28-29(35(38)42)31(36(43)44)37-30(28)23-15-12-21(13-16-23)11-10-20-6-2-1-3-7-20/h1-18,28-31,37H,19H2,(H,43,44)
InChIKYEGPNAIJMBWMIA-UHFFFAOYSA-N
TotalMolweight582.61
Molweight582.61
MonoisotopicMass582.179088
CLogP2.303
CLogS-7.628
H Acceptors8
H Donors2
TotalSurfaceArea419.16
Relative PSA0.22261
PolarSurfaceArea120.85
Druglikeness4.4058
Mutagenichigh
Tumorigeniclow
Reproductive Effectivehigh
Irritanthigh
Nasty Functions
Shape Index0.52273
Fragments1
Non HAtoms44
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond6
Rings Closures7
Small Rings7
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms7
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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