(E)-3-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
Formula:C12H8O2Cl2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride is a drug-like molecule.
| MolName | (E)-3-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride |
| MolecularFormula | C12H8O2Cl2 |
| Smiles | O=C(/C=C/c1ccc(/C=C/C(Cl)=O)cc1)Cl |
| InChI | InChI=1S/C12H8Cl2O2/c13-11(15)7-5-9-1-2-10(4-3-9)6-8-12(14)16/h1-8H |
| InChIK | WQZLRZFBCIUDFL-UHFFFAOYSA-N |
| TotalMolweight | 255.1 |
| Molweight | 255.1 |
| MonoisotopicMass | 253.990134 |
| CLogP | 2.052 |
| CLogS | -2.534 |
| H Acceptors | 2 |
| TotalSurfaceArea | 192.6 |
| Relative PSA | 0.13541 |
| PolarSurfaceArea | 34.14 |
| Druglikeness | -9.7936 |
| 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 | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Symmetricatoms | 9 |
| StereoCon |
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