(Z)-3-chloro-3-(4-fluorophenyl)prop-2-enal
Formula:C9H6OClF
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(Z)-3-chloro-3-(4-fluorophenyl)prop-2-enal is a drug-like molecule.
| MolName | (Z)-3-chloro-3-(4-fluorophenyl)prop-2-enal |
| MolecularFormula | C9H6OClF |
| Smiles | O=C/C=C(/c(cc1)ccc1F)\Cl |
| InChI | InChI=1S/C9H6ClFO/c10-9(5-6-12)7-1-3-8(11)4-2-7/h1-6H |
| InChIK | PMRMSGNJEJXYGD-UHFFFAOYSA-N |
| TotalMolweight | 184.597 |
| Molweight | 184.597 |
| MonoisotopicMass | 184.00912 |
| CLogP | 1.9907 |
| CLogS | -1.695 |
| H Acceptors | 1 |
| TotalSurfaceArea | 139.28 |
| Relative PSA | 0.093624 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -5.9919 |
| 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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