(E)-3-(9-benzylcarbazol-3-yl)-1-(2-difluoroboranyloxy-4-methylphenyl)prop-2-en-1-one
Formula:C29H22NO2BF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(9-benzylcarbazol-3-yl)-1-(2-difluoroboranyloxy-4-methylphenyl)prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-3-(9-benzylcarbazol-3-yl)-1-(2-difluoroboranyloxy-4-methylphenyl)prop-2-en-1-one |
| MolecularFormula | C29H22NO2BF2 |
| Smiles | Cc(cc1)cc(OB(F)F)c1C(/C=C/c(cc1)cc2c1n(Cc1ccccc1)c1c2cccc1)=O |
| InChI | InChI=1S/C29H22BF2NO2/c1-20-11-14-24(29(17-20)35-30(31)32)28(34)16-13-21-12-15-27-25(18-21)23-9-5-6-10-26(23)33(27)19-22-7-3-2-4-8-22/h2-18H,19H2,1H3 |
| InChIK | HVTAZTJNRBOQBU-UHFFFAOYSA-N |
| TotalMolweight | 465.306 |
| Molweight | 465.306 |
| MonoisotopicMass | 465.171165 |
| CLogP | 6.2527 |
| CLogS | -7.331 |
| H Acceptors | 3 |
| TotalSurfaceArea | 358.75 |
| Relative PSA | 0.083373 |
| PolarSurfaceArea | 31.23 |
| Druglikeness | -4.6712 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | unwanted atom |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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