Molecule ID: mol25961
SMILES: COC(O)(c1ccccc1)n1ccnc1
InChI: InChI=1S/C11H12N2O2/c1-15-11(14,13-8-7-12-9-13)10-5-3-2-4-6-10/h2-9,14H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.66 | AttenGpKa training set | 1 » 0 |
| 6.91 | AttenGpKa training set | 1 » 0 |
| 8.58 | AttenGpKa training set | 0 » -1 |
| 10.18 | AttenGpKa training set | 0 » -1 |