1-[2-difluoroboranyloxy-6-phenyl-4-[(E)-2-phenylethenyl]cyclohexa-1,3-dien-1-yl]ethanone
Formula:C22H19O2BF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1-[2-difluoroboranyloxy-6-phenyl-4-[(E)-2-phenylethenyl]cyclohexa-1,3-dien-1-yl]ethanone is a drug-like molecule.
| MolName | 1-[2-difluoroboranyloxy-6-phenyl-4-[(E)-2-phenylethenyl]cyclohexa-1,3-dien-1-yl]ethanone |
| MolecularFormula | C22H19O2BF2 |
| Smiles | CC(C(C(CC(/C=C/c1ccccc1)=C1)c2ccccc2)=C1OB(F)F)=O |
| InChI | InChI=1S/C22H19BF2O2/c1-16(26)22-20(19-10-6-3-7-11-19)14-18(15-21(22)27-23(24)25)13-12-17-8-4-2-5-9-17/h2-13,15,20H,14H2,1H3/t20-/m0/s1 |
| InChIK | ACFDMSDONHFUNY-FQEVSTJZSA-N |
| TotalMolweight | 364.198 |
| Molweight | 364.198 |
| MonoisotopicMass | 364.144616 |
| CLogP | 4.8755 |
| CLogS | -4.234 |
| H Acceptors | 2 |
| TotalSurfaceArea | 287.22 |
| Relative PSA | 0.080217 |
| PolarSurfaceArea | 26.3 |
| Druglikeness | -6.6352 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | unwanted atom |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| StereoCon | racemate |
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1 - 1-[2-difluoroboranyloxy-6-phenyl-4-[(E)-2-phenylethenyl]cyclohexa-1,3-dien-1-yl]ethanone | 2 - 1-[2-difluoroboranyloxy-6-phenyl-4-[(E)-2-phenylethenyl]cyclohexa-1,3-dien-1-yl]ethanone
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