2-bromo-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]ethanone
Formula:C16H12OBrCl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
2-bromo-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]ethanone is a drug-like molecule.
| MolName | 2-bromo-1-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]ethanone |
| MolecularFormula | C16H12OBrCl |
| Smiles | O=C(CBr)c1ccc(/C=C/c(cc2)ccc2Cl)cc1 |
| InChI | InChI=1S/C16H12BrClO/c17-11-16(19)14-7-3-12(4-8-14)1-2-13-5-9-15(18)10-6-13/h1-10H,11H2 |
| InChIK | YTLMQKMJFAGXPB-UHFFFAOYSA-N |
| TotalMolweight | 335.627 |
| Molweight | 335.627 |
| MonoisotopicMass | 333.976003 |
| CLogP | 4.7041 |
| CLogS | -5.715 |
| H Acceptors | 1 |
| TotalSurfaceArea | 225.08 |
| Relative PSA | 0.057935 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -8.185 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.73684 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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