Molecule ID: mol4093
SMILES: Nc1ccnc(S)n1
InChI: InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.66 | QSARToolbox | 1 » 0 |
| 3.29 | QSARToolbox | 1 » 0 |
| 3.29 | IUPAC digitized pKa | 1 » 0 |
| 3.29 | AttenGpKa training set | 1 » 0 |
| 3.32 | QSARToolbox | 1 » 0 |
| 3.32 | Datawarrior | 1 » 0 |
| 10.58 | AttenGpKa training set | 0 » -1 |
| 10.63 | Datawarrior | 0 » -1 |
| 10.63 | OCHEM | 0 » -1 |
| 10.63 | QSARToolbox | 0 » -1 |
| 10.66 | IUPAC digitized pKa | 0 » -1 |
| 10.66 | OCHEM | 0 » -1 |