Molecule ID: mol4333
SMILES: Sc1cc2ccccc2cn1
InChI: InChI=1S/C9H7NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.39 | QSARToolbox | 1 » 0 |
| 0.39 | QSARToolbox | 1 » 0 |
| 0.39 | OCHEM | 1 » 0 |
| 0.39 | Datawarrior | 1 » 0 |
| 0.39 | AttenGpKa training set | 1 » 0 |
| 8.58 | OCHEM | 0 » -1 |
| 8.58 | Datawarrior | 0 » -1 |
| 8.58 | AttenGpKa training set | 0 » -1 |
| 8.62 | QSARToolbox | 0 » -1 |
| 8.62 | IUPAC digitized pKa | 0 » -1 |
| 8.62 | OCHEM | 0 » -1 |
| 8.62 | OCHEM | 0 » -1 |