Molecule ID: mol4631
SMILES: Sc1ncc2ccccc2n1
InChI: InChI=1S/C8H6N2S/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.26 | QSARToolbox | 1 » 0 |
| 0.26 | AttenGpKa training set | 1 » 0 |
| 8.14 | AttenGpKa training set | 0 » -1 |
| 8.18 | IUPAC digitized pKa | 0 » -1 |
| 8.18 | QSARToolbox | 0 » -1 |
| 8.20 | OCHEM | 0 » -1 |