(3E)-3-benzylidene-2-(3-chlorophenyl)isoindol-1-one
Formula:C21H14NOCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-benzylidene-2-(3-chlorophenyl)isoindol-1-one is not a drug-like molecule.
| MolName | (3E)-3-benzylidene-2-(3-chlorophenyl)isoindol-1-one |
| MolecularFormula | C21H14NOCl |
| Smiles | O=C(c(cccc1)c1/C1=C\c2ccccc2)N1c1cccc(Cl)c1 |
| InChI | InChI=1S/C21H14ClNO/c22-16-9-6-10-17(14-16)23-20(13-15-7-2-1-3-8-15)18-11-4-5-12-19(18)21(23)24/h1-14H |
| InChIK | XHZOTQSIOUCDIP-UHFFFAOYSA-N |
| TotalMolweight | 331.801 |
| Molweight | 331.801 |
| MonoisotopicMass | 331.076391 |
| CLogP | 5.5211 |
| CLogS | -5.862 |
| H Acceptors | 2 |
| TotalSurfaceArea | 247.46 |
| Relative PSA | 0.067041 |
| PolarSurfaceArea | 20.31 |
| Druglikeness | 2.1309 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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