(E)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
Formula:C17H15NO2BClF2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(5-chloro-2-difluoroboranyloxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one |
| MolecularFormula | C17H15NO2BClF2 |
| Smiles | CN(C)c1ccc(/C=C/C(c(cc(cc2)Cl)c2OB(F)F)=O)cc1 |
| InChI | InChI=1S/C17H15BClF2NO2/c1-22(2)14-7-3-12(4-8-14)5-9-16(23)15-11-13(19)6-10-17(15)24-18(20)21/h3-11H,1-2H3 |
| InChIK | AAOJHVJDVURXSZ-UHFFFAOYSA-N |
| TotalMolweight | 349.571 |
| Molweight | 349.571 |
| MonoisotopicMass | 349.085242 |
| CLogP | 3.5646 |
| CLogS | -5.28 |
| H Acceptors | 3 |
| TotalSurfaceArea | 264.81 |
| Relative PSA | 0.10041 |
| PolarSurfaceArea | 29.54 |
| Druglikeness | -5.4692 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | unwanted atom |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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