Molecule ID: mol25544
SMILES: OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1
InChI: InChI=1S/C10H10N6O/c17-10(7-1-11-4-14-7,8-2-12-5-15-8)9-3-13-6-16-9/h1-6,17H,(H,11,14)(H,12,15)(H,13,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.37 | AttenGpKa training set | 3 » 2 |
| 5.23 | AttenGpKa training set | 2 » 1 |
| 6.95 | AttenGpKa training set | 0 » -1 |