Molecule ID: mol4056
SMILES: Cc1ncc(CN)c(N)n1
InChI: InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.00 | Datawarrior | 2 » 1 |
| 4.00 | OCHEM | 2 » 1 |
| 4.00 | QSARToolbox | 2 » 1 |
| 5.05 | AttenGpKa training set | 2 » 1 |
| 6.34 | AttenGpKa training set | 2 » 1 |
| 7.10 | QSARToolbox | 1 » 0 |
| 7.10 | OCHEM | 1 » 0 |
| 8.56 | AttenGpKa training set | 1 » 0 |