Molecule ID: mol4688
SMILES: Oc1ncnc2cccnc12
InChI: InChI=1S/C7H5N3O/c11-7-6-5(9-4-10-7)2-1-3-8-6/h1-4H,(H,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | QSARToolbox | 1 » 0 |
| 2.00 | AttenGpKa training set | 1 » 0 |
| 8.95 | OCHEM | 0 » -1 |
| 8.95 | QSARToolbox | 0 » -1 |
| 8.95 | Datawarrior | 0 » -1 |
| 8.95 | AttenGpKa training set | 0 » -1 |
| 8.98 | QSARToolbox | 0 » -1 |
| 8.98 | IUPAC digitized pKa | 0 » -1 |