(E)-3-(4-fluorophenyl)prop-2-enoyl chloride
Formula:C9H6OClF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-fluorophenyl)prop-2-enoyl chloride is a drug-like molecule.
| MolName | (E)-3-(4-fluorophenyl)prop-2-enoyl chloride |
| MolecularFormula | C9H6OClF |
| Smiles | O=C(/C=C/c(cc1)ccc1F)Cl |
| InChI | InChI=1S/C9H6ClFO/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6H |
| InChIK | GLBIKPKWQDIQCJ-UHFFFAOYSA-N |
| TotalMolweight | 184.597 |
| Molweight | 184.597 |
| MonoisotopicMass | 184.00912 |
| CLogP | 1.9566 |
| CLogS | -2.389 |
| H Acceptors | 1 |
| TotalSurfaceArea | 139.28 |
| Relative PSA | 0.093624 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -11.134 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-halogenide type; allyl/benzyl chloride |
| 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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