(E)-5-bromo-4-chloro-4,5,5-trifluoropent-2-enoic acid
Formula:C5H3O2BrClF3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
(E)-5-bromo-4-chloro-4,5,5-trifluoropent-2-enoic acid is a drug-like molecule.
| MolName | (E)-5-bromo-4-chloro-4,5,5-trifluoropent-2-enoic acid |
| MolecularFormula | C5H3O2BrClF3 |
| Smiles | OC(/C=C/C(C(F)(F)Br)(F)Cl)=O |
| InChI | InChI=1S/C5H3BrClF3O2/c6-5(9,10)4(7,8)2-1-3(11)12/h1-2H,(H,11,12)/t4-/m0/s1 |
| InChIK | DNFYVWJPGXJDRN-BYPYZUCNSA-N |
| TotalMolweight | 267.428 |
| Molweight | 267.428 |
| MonoisotopicMass | 265.895702 |
| CLogP | 2.4965 |
| CLogS | -4.018 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 138.02 |
| Relative PSA | 0.18939 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | -13.908 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | allyl/benzyl chloride; sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (E)-5-bromo-4-chloro-4,5,5-trifluoropent-2-enoic acid | 2 - (E)-5-bromo-4-chloro-4,5,5-trifluoropent-2-enoic acid
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