Molecule ID: mol7623
SMILES: Nc1nc(N)nc(O)n1
InChI: InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.00 | AttenGpKa training set | 2 » 1 |
| 4.44 | AttenGpKa training set | 1 » 0 |
| 4.50 | IUPAC digitized pKa | 1 » 0 |
| 4.50 | IUPAC digitized pKa | 1 » 0 |
| 4.50 | Datawarrior | 1 » 0 |
| 4.50 | OCHEM | 1 » 0 |
| 9.40 | OCHEM | 0 » -1 |
| 9.40 | IUPAC digitized pKa | 0 » -1 |
| 9.40 | IUPAC digitized pKa | 0 » -1 |
| 9.40 | Datawarrior | 0 » -1 |
| 9.54 | AttenGpKa training set | 0 » -1 |