(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl chloride
Formula:C9H5OBrClF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl chloride is a drug-like molecule.
| MolName | (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl chloride |
| MolecularFormula | C9H5OBrClF |
| Smiles | O=C(/C=C/c(ccc(Br)c1)c1F)Cl |
| InChI | InChI=1S/C9H5BrClFO/c10-7-3-1-6(8(12)5-7)2-4-9(11)13/h1-5H |
| InChIK | ONNSHVOIAONFKC-UHFFFAOYSA-N |
| TotalMolweight | 263.493 |
| Molweight | 263.493 |
| MonoisotopicMass | 261.919631 |
| CLogP | 2.6818 |
| CLogS | -3.223 |
| H Acceptors | 1 |
| TotalSurfaceArea | 157.91 |
| Relative PSA | 0.082579 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -12.924 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-halogenide type; allyl/benzyl chloride |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| StereoCon |
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