Molecule ID: mol4435
SMILES: Sc1ccnc2ccccc12
InChI: InChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.77 | OCHEM | 1 » 0 |
| 0.77 | QSARToolbox | 1 » 0 |
| 0.77 | QSARToolbox | 1 » 0 |
| 0.77 | Datawarrior | 1 » 0 |
| 0.77 | AttenGpKa training set | 1 » 0 |
| 8.83 | OCHEM | 0 » -1 |
| 8.83 | Datawarrior | 0 » -1 |
| 8.83 | AttenGpKa training set | 0 » -1 |
| 8.87 | QSARToolbox | 0 » -1 |
| 8.87 | IUPAC digitized pKa | 0 » -1 |
| 8.87 | OCHEM | 0 » -1 |
| 8.87 | OCHEM | 0 » -1 |