Molecule ID: mol6676
SMILES: c1nc(Cc2c[nH]cn2)c[nH]1
InChI: InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.32 | IUPAC digitized pKa | 2 » 1 |
| 5.61 | IUPAC digitized pKa | 2 » 1 |
| 5.65 | AttenGpKa training set | 2 » 1 |
| 5.69 | Datawarrior | 2 » 1 |
| 6.98 | IUPAC digitized pKa | 1 » 0 |
| 7.39 | IUPAC digitized pKa | 1 » 0 |
| 7.51 | AttenGpKa training set | 1 » 0 |
| 7.63 | Datawarrior | 1 » 0 |
| 7.63 | OCHEM | 1 » 0 |
| 7.63 | QSARToolbox | 1 » 0 |