Molecule ID: mol2147
SMILES: Cc1ccnc(O)n1
InChI: InChI=1S/C5H6N2O/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.06 | IUPAC digitized pKa | 1 » 0 |
| 3.15 | Datawarrior | 1 » 0 |
| 3.15 | AttenGpKa training set | 1 » 0 |
| 9.80 | Datawarrior | 0 » -1 |
| 9.80 | AttenGpKa training set | 0 » -1 |
| 9.80 | OCHEM | 0 » -1 |
| 9.90 | IUPAC digitized pKa | 0 » -1 |
| 9.90 | Hunt | 0 » -1 |
| 9.90 | OCHEM | 0 » -1 |
| 9.90 | OCHEM | 0 » -1 |