Molecule ID: mol4847
SMILES: Nc1ncc2[nH]cnc2n1
InChI: InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.28 | IUPAC digitized pKa | 2 » 1 |
| -0.28 | Datawarrior | 2 » 1 |
| -0.28 | AttenGpKa training set | 2 » 1 |
| 3.73 | IUPAC digitized pKa | 1 » 0 |
| 3.80 | Datawarrior | 1 » 0 |
| 3.80 | OCHEM | 1 » 0 |
| 3.80 | AttenGpKa training set | 1 » 0 |
| 9.93 | Datawarrior | 0 » -1 |
| 9.93 | AttenGpKa training set | 0 » -1 |
| 9.93 | OCHEM | 0 » -1 |
| 10.00 | IUPAC digitized pKa | 0 » -1 |