Molecule ID: mol1355
SMILES: COc1nc(C)cc(O)n1
InChI: InChI=1S/C6H8N2O2/c1-4-3-5(9)8-6(7-4)10-2/h3H,1-2H3,(H,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.60 | Datawarrior | 1 » 0 |
| 1.60 | OCHEM | 1 » 0 |
| 1.60 | AttenGpKa training set | 1 » 0 |
| 8.40 | OCHEM | 0 » -1 |
| 8.40 | Datawarrior | 0 » -1 |
| 8.40 | AttenGpKa training set | 0 » -1 |
| 8.50 | IUPAC digitized pKa | 0 » -1 |
| 8.50 | Hunt | 0 » -1 |
| 8.50 | OCHEM | 0 » -1 |
| 8.50 | OCHEM | 0 » -1 |