Molecule ID: mol4456
SMILES: CSc1ccc2ccccc2n1
InChI: InChI=1S/C10H9NS/c1-12-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.67 | IUPAC digitized pKa | 1 » 0 |
| 3.71 | Datawarrior | 1 » 0 |
| 3.71 | OCHEM | 1 » 0 |
| 3.71 | AttenGpKa training set | 1 » 0 |
| 3.71 | QSARToolbox | 1 » 0 |