Molecule ID: mol4882
SMILES: Oc1ncnc2nc[nH]c12
InChI: InChI=1S/C5H4N4O/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 |
|---|---|---|
| 1.91 | IUPAC digitized pKa | 1 » 0 |
| 1.98 | AttenGpKa training set | 1 » 0 |
| 1.98 | QSARToolbox | 1 » 0 |
| 1.99 | Datawarrior | 1 » 0 |
| 2.00 | QSARToolbox | 1 » 0 |
| 8.52 | QSARToolbox | 0 » -1 |
| 8.70 | QSARToolbox | 0 » -1 |
| 8.70 | QSARToolbox | 0 » -1 |
| 8.70 | IUPAC digitized pKa | 0 » -1 |
| 8.70 | Baltruschat ChEMBL | 0 » -1 |
| 8.71 | Datawarrior | 0 » -1 |
| 8.80 | QSARToolbox | 0 » -1 |
| 8.81 | Datawarrior | 0 » -1 |
| 8.81 | OCHEM | 0 » -1 |
| 8.82 | AttenGpKa training set | 0 » -1 |
| 8.90 | QSARToolbox | 0 » -1 |
| 8.94 | QSARToolbox | 0 » -1 |
| 8.96 | IUPAC digitized pKa | 0 » -1 |
| 9.46 | QSARToolbox | 0 » -1 |
| 9.46 | QSARToolbox | 0 » -1 |
| 9.46 | QSARToolbox | 0 » -1 |
| 10.29 | QSARToolbox | -1 » -2 |
| 12.10 | Datawarrior | -1 » -2 |
| 12.10 | OCHEM | -1 » -2 |
| 12.10 | AttenGpKa training set | -1 » -2 |
| 12.10 | QSARToolbox | -1 » -2 |
| 12.18 | IUPAC digitized pKa | -1 » -2 |