[(E)-4-bromobut-2-enyl]-triphenylphosphanium
Formula:C22H21BrP
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
[(E)-4-bromobut-2-enyl]-triphenylphosphanium is not a drug-like molecule.
| MolName | [(E)-4-bromobut-2-enyl]-triphenylphosphanium |
| MolecularFormula | C22H21BrP |
| Smiles | BrC/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C22H21BrP/c23-18-10-11-19-24(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-17H,18-19H2/q+1 |
| InChIK | GPHFPIRAVVLWMW-UHFFFAOYSA-N |
| TotalMolweight | 396.287 |
| Molweight | 396.287 |
| MonoisotopicMass | 395.056423 |
| CLogP | 6.6397 |
| CLogS | -6.57 |
| TotalSurfaceArea | 278.93 |
| Druglikeness | -19.562 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide; phosphonium |
| Shape Index | 0.41667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 14 |
| StereoCon |
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