Molecule ID: mol15491
SMILES: C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
InChI: InChI=1S/C17H21NO/c1-5-12(11-17(2,3)4)14-9-8-13-7-6-10-18-15(13)16(14)19/h5-10,12,19H,1,11H2,2-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.94 | Datawarrior | 1 » 0 |
| 4.94 | QSARToolbox | 1 » 0 |
| 4.94 | OCHEM | 1 » 0 |
| 5.04 | AttenGpKa training set | 1 » 0 |
| 9.70 | AttenGpKa training set | 0 » -1 |
| 9.80 | Datawarrior | 0 » -1 |
| 9.80 | OCHEM | 0 » -1 |