Molecule ID: mol5116
SMILES: Cc1cnc2c(c1)c(C)cc1c(C)ccnc12
InChI: InChI=1S/C15H14N2/c1-9-6-12-11(3)7-13-10(2)4-5-16-14(13)15(12)17-8-9/h4-8H,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.88 | IUPAC digitized pKa | 1 » 0 |
| 5.90 | Datawarrior | 1 » 0 |
| 5.90 | AttenGpKa training set | 1 » 0 |
| 5.90 | QSARToolbox | 1 » 0 |
| 5.90 | OCHEM | 1 » 0 |