Molecule ID: mol5117
SMILES: Cc1cnc2c(c1)cc(C)c1cc(C)cnc12
InChI: InChI=1S/C15H14N2/c1-9-4-12-6-11(3)13-5-10(2)8-17-15(13)14(12)16-7-9/h4-8H,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.25 | IUPAC digitized pKa | 1 » 0 |
| 5.27 | QSARToolbox | 1 » 0 |
| 5.27 | Datawarrior | 1 » 0 |
| 5.27 | OCHEM | 1 » 0 |
| 5.27 | AttenGpKa training set | 1 » 0 |