Molecule ID: mol4332
SMILES: Sc1nccc2ccccc12
InChI: InChI=1S/C9H7NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.90 | Datawarrior | 1 » 0 |
| -1.90 | OCHEM | 1 » 0 |
| -1.90 | AttenGpKa training set | 1 » 0 |
| -1.90 | QSARToolbox | 1 » 0 |
| 1.86 | QSARToolbox | 1 » 0 |
| 10.82 | Datawarrior | 0 » -1 |
| 10.82 | OCHEM | 0 » -1 |
| 10.82 | AttenGpKa training set | 0 » -1 |
| 10.86 | IUPAC digitized pKa | 0 » -1 |
| 10.86 | OCHEM | 0 » -1 |
| 10.86 | OCHEM | 0 » -1 |