Molecule ID: mol4870
SMILES: Oc1nc(O)c2[nH]cnc2n1
InChI: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.29 | IUPAC digitized pKa | 2 » 1 |
| 0.91 | AttenGpKa training set | 1 » 0 |
| 1.20 | Datawarrior | 1 » 0 |
| 1.20 | OCHEM | 1 » 0 |
| 7.44 | IUPAC digitized pKa | 0 » -1 |
| 7.44 | AttenGpKa training set | 0 » -1 |
| 7.44 | AttenGpKa training set | 0 » -1 |
| 7.44 | QSARToolbox | 0 » -1 |
| 7.45 | IUPAC digitized pKa | 0 » -1 |
| 7.56 | Datawarrior | 0 » -1 |
| 7.60 | Baltruschat ChEMBL | 0 » -1 |
| 7.70 | QSARToolbox | 0 » -1 |
| 7.70 | IUPAC digitized pKa | 0 » -1 |
| 7.70 | IUPAC digitized pKa | 0 » -1 |
| 9.93 | IUPAC digitized pKa | -1 » -2 |
| 11.08 | Datawarrior | -1 » -2 |
| 11.08 | OCHEM | -1 » -2 |
| 11.12 | QSARToolbox | -1 » -2 |
| 11.12 | AttenGpKa training set | -1 » -2 |
| 11.12 | AttenGpKa training set | -1 » -2 |
| 11.13 | IUPAC digitized pKa | -1 » -2 |
| 11.94 | IUPAC digitized pKa | -1 » -2 |