Molecule ID: mol4910
SMILES: Nc1nc(N)c2[nH]c(N)nc2n1
InChI: InChI=1S/C5H7N7/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H7,6,7,8,9,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.31 | IUPAC digitized pKa | 2 » 1 |
| 2.41 | Datawarrior | 2 » 1 |
| 2.41 | AttenGpKa training set | 2 » 1 |
| 2.41 | QSARToolbox | 2 » 1 |
| 6.17 | IUPAC digitized pKa | 1 » 0 |
| 6.23 | Datawarrior | 1 » 0 |
| 6.23 | OCHEM | 1 » 0 |
| 6.23 | AttenGpKa training set | 1 » 0 |
| 6.23 | QSARToolbox | 1 » 0 |
| 10.79 | Datawarrior | 0 » -1 |
| 10.79 | OCHEM | 0 » -1 |
| 10.79 | AttenGpKa training set | 0 » -1 |
| 10.85 | IUPAC digitized pKa | 0 » -1 |