(E)-5-bromo-4-chloro-4,5,5-trifluoropent-2-en-1-ol
Formula:C5H5OBrClF3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
(E)-5-bromo-4-chloro-4,5,5-trifluoropent-2-en-1-ol is a drug-like molecule.
| MolName | (E)-5-bromo-4-chloro-4,5,5-trifluoropent-2-en-1-ol |
| MolecularFormula | C5H5OBrClF3 |
| Smiles | OC/C=C/C(C(F)(F)Br)(F)Cl |
| InChI | InChI=1S/C5H5BrClF3O/c6-5(9,10)4(7,8)2-1-3-11/h1-2,11H,3H2/t4-/m0/s1 |
| InChIK | BNTVUYYZZUWBDD-BYPYZUCNSA-N |
| TotalMolweight | 253.445 |
| Molweight | 253.445 |
| MonoisotopicMass | 251.916437 |
| CLogP | 2.8461 |
| CLogS | -4.036 |
| H Acceptors | 1 |
| H Donors | 1 |
| TotalSurfaceArea | 134.03 |
| Relative PSA | 0.097739 |
| PolarSurfaceArea | 20.23 |
| Druglikeness | -15.663 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | allyl/benzyl chloride; sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 11 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| StereoCon | racemate |
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