Molecule ID: mol9350
SMILES: S=c1[nH]cnc2nc[nH]c12
InChI: InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.50 | AttenGpKa training set | 1 » 0 |
| 7.60 | Baltruschat ChEMBL | 0 » -1 |
| 7.74 | OCHEM | 0 » -1 |
| 7.74 | Datawarrior | 0 » -1 |
| 7.77 | QSARToolbox | 0 » -1 |
| 7.77 | QSARToolbox | 0 » -1 |
| 7.77 | OCHEM | 0 » -1 |
| 7.77 | OCHEM | 0 » -1 |
| 7.77 | AttenGpKa training set | 0 » -1 |
| 7.80 | AttenGpKa training set | 0 » -1 |
| 10.81 | QSARToolbox | -1 » -2 |
| 10.84 | AttenGpKa training set | -1 » -2 |
| 10.84 | QSARToolbox | -1 » -2 |
| 10.94 | Datawarrior | -1 » -2 |
| 10.94 | OCHEM | -1 » -2 |