Molecule ID: mol29615
SMILES: COc1ccccc1-c1nc2cnccc2[nH]1
InChI: InChI=1S/C13H11N3O/c1-17-12-5-3-2-4-9(12)13-15-10-6-7-14-8-11(10)16-13/h2-8H,1H3,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.25 | AttenGpKa training set | 2 » 1 |
| 6.20 | AttenGpKa training set | 1 » 0 |
| 11.80 | AttenGpKa training set | 0 » -1 |