Molecule ID: mol7466
SMILES: Oc1ccnc(S)n1
InChI: InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.64 | QSARToolbox | 2 » 1 |
| -4.16 | QSARToolbox | 2 » 1 |
| 7.46 | AttenGpKa training set | 0 » -1 |
| 7.52 | IUPAC digitized pKa | 0 » -1 |
| 7.65 | QSARToolbox | 0 » -1 |
| 7.74 | IUPAC digitized pKa | 0 » -1 |
| 7.75 | Datawarrior | 0 » -1 |
| 7.96 | IUPAC digitized pKa | 0 » -1 |
| 8.28 | QSARToolbox | 0 » -1 |
| 12.70 | Datawarrior | -1 » -2 |
| 12.70 | OCHEM | -1 » -2 |