(Z)-4-chloro-1,3-diphenylbut-2-en-1-one
Formula:C16H13OCl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(Z)-4-chloro-1,3-diphenylbut-2-en-1-one is a drug-like molecule.
| MolName | (Z)-4-chloro-1,3-diphenylbut-2-en-1-one |
| MolecularFormula | C16H13OCl |
| Smiles | O=C(/C=C(\CCl)/c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C16H13ClO/c17-12-15(13-7-3-1-4-8-13)11-16(18)14-9-5-2-6-10-14/h1-11H,12H2 |
| InChIK | RINWXHINNRKZNA-UHFFFAOYSA-N |
| TotalMolweight | 256.731 |
| Molweight | 256.731 |
| MonoisotopicMass | 256.065492 |
| CLogP | 3.7535 |
| CLogS | -3.97 |
| H Acceptors | 1 |
| TotalSurfaceArea | 204.66 |
| Relative PSA | 0.063715 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | 0.12354 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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