(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enal
Formula:C9H6OCl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enal is a drug-like molecule.
| MolName | (Z)-3-chloro-3-(4-chlorophenyl)prop-2-enal |
| MolecularFormula | C9H6OCl2 |
| Smiles | O=C/C=C(/c(cc1)ccc1Cl)\Cl |
| InChI | InChI=1S/C9H6Cl2O/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-6H |
| InChIK | IWQMAUVMLFGNGU-UHFFFAOYSA-N |
| TotalMolweight | 201.052 |
| Molweight | 201.052 |
| MonoisotopicMass | 199.979569 |
| CLogP | 2.4959 |
| CLogS | -2.117 |
| H Acceptors | 1 |
| TotalSurfaceArea | 148.35 |
| Relative PSA | 0.0879 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -4.6519 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | allyl/benzyl chloride; 3-halo-enone |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Symmetricatoms | 2 |
| StereoCon |
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