Molecule ID: mol3729
SMILES: Sc1ccccn1
InChI: InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.38 | AttenGpKa training set | 1 » 0 |
| -1.22 | Datawarrior | 1 » 0 |
| -1.22 | OCHEM | 1 » 0 |
| 1.00 | QSARToolbox | 1 » 0 |
| 1.70 | QSARToolbox | 1 » 0 |
| 9.80 | OCHEM | 0 » -1 |
| 9.80 | OCHEM | 0 » -1 |
| 9.81 | IUPAC digitized pKa | 0 » -1 |
| 9.81 | AttenGpKa training set | 0 » -1 |
| 9.89 | Datawarrior | 0 » -1 |
| 9.89 | OCHEM | 0 » -1 |
| 9.97 | QSARToolbox | 0 » -1 |
| 10.00 | IUPAC digitized pKa | 0 » -1 |