Molecule ID: mol26167
SMILES: CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1
InChI: InChI=1S/C20H21NO/c1-20(2,3)17-10-6-14(7-11-17)13-16-9-8-15-5-4-12-21-18(15)19(16)22/h4-12,22H,13H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.01 | QSARToolbox | 1 » 0 |
| 3.11 | AttenGpKa training set | 1 » 0 |
| 9.60 | AttenGpKa training set | 0 » -1 |