Molecule ID: mol13280
SMILES: CCN(CC)Cc1cc(C)ccc1O
InChI: InChI=1S/C12H19NO/c1-4-13(5-2)9-11-8-10(3)6-7-12(11)14/h6-8,14H,4-5,9H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.58 | AttenGpKa training set | 1 » 0 |
| 8.94 | OCHEM | 1 » 0 |
| 8.94 | Datawarrior | 1 » 0 |
| 9.50 | QSARToolbox | 1 » 0 |
| 10.29 | QSARToolbox | 1 » 0 |
| 10.84 | Datawarrior | 1 » 0 |
| 10.84 | OCHEM | 1 » 0 |
| 11.21 | QSARToolbox | 0 » -1 |