Molecule ID: mol6700
SMILES: O=C(Nc1ccccc1)c1c[nH]cn1
InChI: InChI=1S/C10H9N3O/c14-10(9-6-11-7-12-9)13-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.69 | AttenGpKa training set | 1 » 0 |
| 3.75 | IUPAC digitized pKa | 1 » 0 |
| 11.82 | AttenGpKa training set | 0 » -1 |
| 11.97 | IUPAC digitized pKa | 0 » -1 |