Molecule ID: mol25478
SMILES: COc1nc(O)n(-c2ccccc2)n1
InChI: InChI=1S/C9H9N3O2/c1-14-8-10-9(13)12(11-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -3.40 | AttenGpKa training set | 2 » 1 |
| 6.93 | AttenGpKa training set | 0 » -1 |