Molecule ID: mol14100
SMILES: CC(C)(OO)c1ccccc1
InChI: InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 12.47 | AttenGpKa training set | 0 » -1 |
| 12.60 | QSARToolbox | 0 » -1 |
| 12.60 | QSARToolbox | 0 » -1 |
| 12.64 | Datawarrior | 0 » -1 |
| 12.64 | OCHEM | 0 » -1 |
| 12.70 | QSARToolbox | 0 » -1 |