Molecule ID: mol4433
SMILES: Sc1ccc2ccccc2n1
InChI: InChI=1S/C9H7NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.44 | OCHEM | 1 » 0 |
| -1.44 | QSARToolbox | 1 » 0 |
| -1.44 | Datawarrior | 1 » 0 |
| -1.44 | AttenGpKa training set | 1 » 0 |
| 1.25 | QSARToolbox | 1 » 0 |
| 10.21 | Datawarrior | 0 » -1 |
| 10.21 | OCHEM | 0 » -1 |
| 10.21 | QSARToolbox | 0 » -1 |
| 10.22 | AttenGpKa training set | 0 » -1 |
| 10.25 | IUPAC digitized pKa | 0 » -1 |
| 10.25 | OCHEM | 0 » -1 |
| 10.25 | OCHEM | 0 » -1 |