Molecule ID: mol4204
SMILES: Cc1ccnc(S)n1
InChI: InChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.10 | IUPAC digitized pKa | 1 » 0 |
| 2.20 | Datawarrior | 1 » 0 |
| 2.20 | AttenGpKa training set | 1 » 0 |
| 8.00 | Datawarrior | 0 » -1 |
| 8.00 | OCHEM | 0 » -1 |
| 8.00 | AttenGpKa training set | 0 » -1 |
| 8.10 | IUPAC digitized pKa | 0 » -1 |
| 8.10 | OCHEM | 0 » -1 |