Molecule ID: mol15566
SMILES: COc1cccc(OC)c1-c1nc2ncccc2[nH]1
InChI: InChI=1S/C14H13N3O2/c1-18-10-6-3-7-11(19-2)12(10)14-16-9-5-4-8-15-13(9)17-14/h3-8H,1-2H3,(H,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.85 | OCHEM | 1 » 0 |
| 4.85 | QSARToolbox | 1 » 0 |
| 4.85 | Datawarrior | 1 » 0 |
| 11.26 | Datawarrior | 0 » -1 |
| 11.26 | OCHEM | 0 » -1 |