(Z)-4-difluoroboranyloxy-4-(4-methoxyphenyl)but-3-en-2-one
Formula:C11H11O3BF2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z)-4-difluoroboranyloxy-4-(4-methoxyphenyl)but-3-en-2-one is a drug-like molecule.
| MolName | (Z)-4-difluoroboranyloxy-4-(4-methoxyphenyl)but-3-en-2-one |
| MolecularFormula | C11H11O3BF2 |
| Smiles | CC(/C=C(/c(cc1)ccc1OC)\OB(F)F)=O |
| InChI | InChI=1S/C11H11BF2O3/c1-8(15)7-11(17-12(13)14)9-3-5-10(16-2)6-4-9/h3-7H,1-2H3 |
| InChIK | SRGVQLVRRBGEAI-UHFFFAOYSA-N |
| TotalMolweight | 240.012 |
| Molweight | 240.012 |
| MonoisotopicMass | 240.076931 |
| CLogP | 1.4514 |
| CLogS | -1.663 |
| H Acceptors | 3 |
| TotalSurfaceArea | 187.54 |
| Relative PSA | 0.17618 |
| PolarSurfaceArea | 35.53 |
| Druglikeness | -10.385 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | unwanted atom |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| StereoCon |
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