(E)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
Formula:C18H18NO2BF2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one |
| MolecularFormula | C18H18NO2BF2 |
| Smiles | Cc(cc1)cc(C(/C=C/c(cc2)ccc2N(C)C)=O)c1OB(F)F |
| InChI | InChI=1S/C18H18BF2NO2/c1-13-4-11-18(24-19(20)21)16(12-13)17(23)10-7-14-5-8-15(9-6-14)22(2)3/h4-12H,1-3H3 |
| InChIK | PJUAVJOMDUMAEA-UHFFFAOYSA-N |
| TotalMolweight | 329.153 |
| Molweight | 329.153 |
| MonoisotopicMass | 329.139865 |
| CLogP | 3.3025 |
| CLogS | -4.888 |
| H Acceptors | 3 |
| TotalSurfaceArea | 261.65 |
| Relative PSA | 0.10162 |
| PolarSurfaceArea | 29.54 |
| Druglikeness | -5.5849 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | unwanted atom |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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