Molecule ID: mol4862
SMILES: Nc1nc(N)c2[nH]cnc2n1
InChI: InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.00 | AttenGpKa training set | 2 » 1 |
| 4.98 | IUPAC digitized pKa | 1 » 0 |
| 5.02 | QSARToolbox | 1 » 0 |
| 5.05 | IUPAC digitized pKa | 1 » 0 |
| 5.05 | Datawarrior | 1 » 0 |
| 5.05 | OCHEM | 1 » 0 |
| 5.09 | AttenGpKa training set | 1 » 0 |
| 5.09 | QSARToolbox | 1 » 0 |
| 10.77 | Datawarrior | 0 » -1 |
| 10.77 | OCHEM | 0 » -1 |
| 10.77 | AttenGpKa training set | 0 » -1 |
| 10.77 | QSARToolbox | 0 » -1 |
| 10.81 | IUPAC digitized pKa | 0 » -1 |