Molecule ID: mol1632
SMILES: CC(C)c1ccc(Br)c(=O)c(O)c1Br
InChI: InChI=1S/C10H10Br2O2/c1-5(2)6-3-4-7(11)9(13)10(14)8(6)12/h3-5H,1-2H3,(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.44 | Hunt | 0 » -1 |
| 4.44 | OCHEM | 0 » -1 |
| 6.44 | AttenGpKa training set | 0 » -1 |
| 6.44 | QSARToolbox | 0 » -1 |