Molecule ID: mol12018
SMILES: CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O
InChI: InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.80 | QSARToolbox | 0 » -1 |
| 10.80 | AttenGpKa training set | -1 » -2 |