Molecule ID: mol1432
SMILES: Cc1ncnc2c(O)cccc12
InChI: InChI=1S/C9H8N2O/c1-6-7-3-2-4-8(12)9(7)11-5-10-6/h2-5,12H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.88 | IUPAC digitized pKa | 1 » 0 |
| 2.88 | OCHEM | 1 » 0 |
| 2.88 | QSARToolbox | 1 » 0 |
| 2.90 | Datawarrior | 1 » 0 |
| 2.90 | AttenGpKa training set | 1 » 0 |
| 2.90 | QSARToolbox | 1 » 0 |
| 2.90 | OCHEM | 1 » 0 |
| 8.70 | OCHEM | 0 » -1 |
| 8.75 | Datawarrior | 0 » -1 |
| 8.75 | OCHEM | 0 » -1 |
| 8.75 | AttenGpKa training set | 0 » -1 |
| 8.77 | IUPAC digitized pKa | 0 » -1 |
| 8.77 | Hunt | 0 » -1 |
| 8.77 | QSARToolbox | 0 » -1 |