2-[(E)-4-chlorobut-2-enyl]isoindole-1,3-dione
Formula:C12H10NO2Cl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
2-[(E)-4-chlorobut-2-enyl]isoindole-1,3-dione is a drug-like molecule.
| MolName | 2-[(E)-4-chlorobut-2-enyl]isoindole-1,3-dione |
| MolecularFormula | C12H10NO2Cl |
| Smiles | O=C(c1c2cccc1)N(C/C=C/CCl)C2=O |
| InChI | InChI=1S/C12H10ClNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-6H,7-8H2 |
| InChIK | VSGHWUAHVBTJIU-UHFFFAOYSA-N |
| TotalMolweight | 235.669 |
| Molweight | 235.669 |
| MonoisotopicMass | 235.040006 |
| CLogP | 2.2858 |
| CLogS | -2.638 |
| H Acceptors | 3 |
| TotalSurfaceArea | 175 |
| Relative PSA | 0.16931 |
| PolarSurfaceArea | 37.38 |
| Druglikeness | 2.7637 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - 2-[(E)-4-chlorobut-2-enyl]isoindole-1,3-dione | 2 - 2-[(E)-4-chlorobut-2-enyl]isoindole-1,3-dione
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