Molecule ID: mol14504
SMILES: COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChI: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.35 | QSARToolbox | 1 » 0 |
| 9.72 | Datawarrior | 1 » 0 |
| 9.72 | OCHEM | 1 » 0 |
| 10.00 | AttenGpKa training set | 1 » 0 |
| 15.34 | Datawarrior | 0 » -1 |
| 15.34 | OCHEM | 0 » -1 |
| 15.34 | QSARToolbox | 0 » -1 |