Molecule ID: mol4458
SMILES: CSc1ccnc2ccccc12
InChI: InChI=1S/C10H9NS/c1-12-10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.81 | OCHEM | 1 » 0 |
| 5.81 | QSARToolbox | 1 » 0 |
| 5.81 | Datawarrior | 1 » 0 |
| 5.81 | AttenGpKa training set | 1 » 0 |
| 5.85 | IUPAC digitized pKa | 1 » 0 |