(E)-1-(1-difluoroboranyloxynaphthalen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
Formula:C20H15O3BF2
Mutagenic:low
Tumorigenic:low
Reproductive Effective:low
(E)-1-(1-difluoroboranyloxynaphthalen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(1-difluoroboranyloxynaphthalen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one |
| MolecularFormula | C20H15O3BF2 |
| Smiles | COc1ccc(/C=C/C(c(ccc2ccccc22)c2OB(F)F)=O)cc1 |
| InChI | InChI=1S/C20H15BF2O3/c1-25-16-10-6-14(7-11-16)8-13-19(24)18-12-9-15-4-2-3-5-17(15)20(18)26-21(22)23/h2-13H,1H3 |
| InChIK | BTLPFJPEEFLAKT-UHFFFAOYSA-N |
| TotalMolweight | 352.143 |
| Molweight | 352.143 |
| MonoisotopicMass | 352.108231 |
| CLogP | 4.1866 |
| CLogS | -6.132 |
| H Acceptors | 3 |
| TotalSurfaceArea | 271.43 |
| Relative PSA | 0.12173 |
| PolarSurfaceArea | 35.53 |
| Druglikeness | -6.975 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | unwanted atom |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| StereoCon |
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