(Z)-4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one
Formula:C10H8O2BBrF2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z)-4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one is a drug-like molecule.
| MolName | (Z)-4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one |
| MolecularFormula | C10H8O2BBrF2 |
| Smiles | CC(/C=C(/c(cc1)ccc1Br)\OB(F)F)=O |
| InChI | InChI=1S/C10H8BBrF2O2/c1-7(15)6-10(16-11(13)14)8-2-4-9(12)5-3-8/h2-6H,1H3 |
| InChIK | CYNJLSXSSYZQLQ-UHFFFAOYSA-N |
| TotalMolweight | 288.883 |
| Molweight | 288.883 |
| MonoisotopicMass | 287.976877 |
| CLogP | 2.2466 |
| CLogS | -2.479 |
| H Acceptors | 2 |
| TotalSurfaceArea | 183.91 |
| Relative PSA | 0.12528 |
| PolarSurfaceArea | 26.3 |
| Druglikeness | -12.332 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | unwanted atom |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| StereoCon |
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