(E)-4-bromo-4,4-difluorobut-2-enoic acid
Formula:C4H3O2BrF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-bromo-4,4-difluorobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-bromo-4,4-difluorobut-2-enoic acid |
| MolecularFormula | C4H3O2BrF2 |
| Smiles | OC(/C=C/C(F)(F)Br)=O |
| InChI | InChI=1S/C4H3BrF2O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9) |
| InChIK | HKQNBPWCRLEJGN-UHFFFAOYSA-N |
| TotalMolweight | 200.966 |
| Molweight | 200.966 |
| MonoisotopicMass | 199.928447 |
| CLogP | 1.4541 |
| CLogS | -2.312 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 105.84 |
| Relative PSA | 0.24698 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | -8.4525 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 9 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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