Molecule ID: mol4460
SMILES: CSc1ccc2ncccc2c1
InChI: InChI=1S/C10H9NS/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.71 | IUPAC digitized pKa | 1 » 0 |
| 4.75 | Datawarrior | 1 » 0 |
| 4.75 | OCHEM | 1 » 0 |
| 4.75 | QSARToolbox | 1 » 0 |
| 4.75 | AttenGpKa training set | 1 » 0 |