Molecule ID: mol4146
SMILES: Nc1cnc(S)nc1N
InChI: InChI=1S/C4H6N4S/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.42 | QSARToolbox | 1 » 0 |
| 2.93 | IUPAC digitized pKa | 1 » 0 |
| 2.93 | QSARToolbox | 1 » 0 |
| 2.96 | Datawarrior | 1 » 0 |
| 2.96 | OCHEM | 1 » 0 |
| 2.96 | AttenGpKa training set | 1 » 0 |
| 10.39 | Datawarrior | 0 » -1 |
| 10.39 | OCHEM | 0 » -1 |
| 10.39 | AttenGpKa training set | 0 » -1 |
| 10.42 | IUPAC digitized pKa | 0 » -1 |
| 10.42 | OCHEM | 0 » -1 |