2-[[4-[(E)-2-phenylethenyl]anilino]methyl]isoindole-1,3-dione
Formula:C23H18N2O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[[4-[(E)-2-phenylethenyl]anilino]methyl]isoindole-1,3-dione is a drug-like molecule.
| MolName | 2-[[4-[(E)-2-phenylethenyl]anilino]methyl]isoindole-1,3-dione |
| MolecularFormula | C23H18N2O2 |
| Smiles | O=C(c1c2cccc1)N(CNc1ccc(/C=C/c3ccccc3)cc1)C2=O |
| InChI | InChI=1S/C23H18N2O2/c26-22-20-8-4-5-9-21(20)23(27)25(22)16-24-19-14-12-18(13-15-19)11-10-17-6-2-1-3-7-17/h1-15,24H,16H2 |
| InChIK | CKFPCBPZWBLHSY-UHFFFAOYSA-N |
| TotalMolweight | 354.408 |
| Molweight | 354.408 |
| MonoisotopicMass | 354.136828 |
| CLogP | 4.362 |
| CLogS | -5.582 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 276.8 |
| Relative PSA | 0.14845 |
| PolarSurfaceArea | 49.41 |
| Druglikeness | 2.1999 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | methanediamine |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 9 |
| Amides | 1 |
| StereoCon |
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1 - 2-[[4-[(E)-2-phenylethenyl]anilino]methyl]isoindole-1,3-dione | 2 - 2-[[4-[(E)-2-phenylethenyl]anilino]methyl]isoindole-1,3-dione
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