Molecule ID: mol1630
SMILES: CC(C)c1cc(O)c(=O)ccc1Br
InChI: InChI=1S/C10H11BrO2/c1-6(2)7-5-10(13)9(12)4-3-8(7)11/h3-6H,1-2H3,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.54 | Hunt | 0 » -1 |
| 6.53 | Datawarrior | 0 » -1 |
| 6.53 | AttenGpKa training set | 0 » -1 |
| 6.53 | OCHEM | 0 » -1 |
| 6.53 | QSARToolbox | 0 » -1 |
| 6.53 | QSARToolbox | 0 » -1 |