Molecule ID: mol25932
SMILES: OC(O)(c1ccccc1)n1ccnc1
InChI: InChI=1S/C10H10N2O2/c13-10(14,12-7-6-11-8-12)9-4-2-1-3-5-9/h1-8,13-14H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.80 | AttenGpKa training set | 1 » 0 |
| 7.05 | AttenGpKa training set | 1 » 0 |
| 8.13 | AttenGpKa training set | 0 » -1 |
| 9.73 | AttenGpKa training set | 0 » -1 |
| 14.64 | AttenGpKa training set | -1 » -2 |