1,3-dioxo-N-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
Formula:C36H24N4O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1,3-dioxo-N-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide is not a drug-like molecule.
| MolName | 1,3-dioxo-N-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide |
| MolecularFormula | C36H24N4O4 |
| Smiles | O=C(/C=C/c1cccc(NC(c(cc2)cc(C(N3c(cc4)ccc4/N=N/c4ccccc4)=O)c2C3=O)=O)c1)c1ccccc1 |
| InChI | InChI=1S/C36H24N4O4/c41-33(25-9-3-1-4-10-25)21-14-24-8-7-13-29(22-24)37-34(42)26-15-20-31-32(23-26)36(44)40(35(31)43)30-18-16-28(17-19-30)39-38-27-11-5-2-6-12-27/h1-23H,(H,37,42) |
| InChIK | LJRFHGRJRLYIAI-UHFFFAOYSA-N |
| TotalMolweight | 576.611 |
| Molweight | 576.611 |
| MonoisotopicMass | 576.179756 |
| CLogP | 7.4827 |
| CLogS | -9.698 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 441.08 |
| Relative PSA | 0.20448 |
| PolarSurfaceArea | 108.27 |
| Druglikeness | -1.4335 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | azo |
| Shape Index | 0.61364 |
| Fragments | 1 |
| Non HAtoms | 44 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 30 |
| Symmetricatoms | 6 |
| Amides | 2 |
| StereoCon |
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1 - 1,3-dioxo-N-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide | 2 - 1,3-dioxo-N-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
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