Molecule ID: mol4854
SMILES: Nc1nc(O)nc2nc[nH]c12
InChI: InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.40 | QSARToolbox | 1 » 0 |
| 4.47 | IUPAC digitized pKa | 1 » 0 |
| 4.51 | Datawarrior | 1 » 0 |
| 4.51 | AttenGpKa training set | 1 » 0 |
| 4.51 | AttenGpKa training set | 1 » 0 |
| 4.51 | OCHEM | 1 » 0 |
| 4.51 | QSARToolbox | 1 » 0 |
| 8.99 | OCHEM | 0 » -1 |
| 8.99 | Datawarrior | 0 » -1 |
| 8.99 | AttenGpKa training set | 0 » -1 |
| 8.99 | AttenGpKa training set | 0 » -1 |
| 9.03 | IUPAC digitized pKa | 0 » -1 |