Molecule ID: mol4492
SMILES: Cn1cnc2cccc(N)c21
InChI: InChI=1S/C8H9N3/c1-11-5-10-7-4-2-3-6(9)8(7)11/h2-5H,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.36 | IUPAC digitized pKa | 2 » 1 |
| 2.36 | Datawarrior | 2 » 1 |
| 2.36 | AttenGpKa training set | 2 » 1 |
| 5.59 | AttenGpKa training set | 1 » 0 |
| 5.79 | IUPAC digitized pKa | 1 » 0 |
| 5.79 | Datawarrior | 1 » 0 |
| 5.79 | OCHEM | 1 » 0 |