(E)-1-(2-bromocyclopropyl)-3-phenylprop-2-en-1-one
Formula:C12H11OBr
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-1-(2-bromocyclopropyl)-3-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(2-bromocyclopropyl)-3-phenylprop-2-en-1-one |
| MolecularFormula | C12H11OBr |
| Smiles | O=C(C(C1)C1Br)/C=C/c1ccccc1 |
| InChI | InChI=1S/C12H11BrO/c13-11-8-10(11)12(14)7-6-9-4-2-1-3-5-9/h1-7,10-11H,8H2 |
| InChIK | ZYXUUWXFTFPWJE-UHFFFAOYSA-N |
| TotalMolweight | 251.122 |
| Molweight | 251.122 |
| MonoisotopicMass | 249.999326 |
| CLogP | 2.8857 |
| CLogS | -3.431 |
| H Acceptors | 1 |
| TotalSurfaceArea | 161.4 |
| Relative PSA | 0.080793 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -5.053 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
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