Molecule ID: mol7832
SMILES: NNc1nncc2ccccc12
InChI: InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.50 | AttenGpKa training set | 2 » 1 |
| 0.50 | AttenGpKa training set | 2 » 1 |
| 2.90 | IUPAC digitized pKa | 2 » 1 |
| 2.90 | Datawarrior | 2 » 1 |
| 2.90 | QSARToolbox | 2 » 1 |
| 7.10 | IUPAC digitized pKa | 1 » 0 |
| 7.25 | IUPAC digitized pKa | 1 » 0 |
| 7.25 | Datawarrior | 1 » 0 |
| 7.25 | OCHEM | 1 » 0 |
| 7.30 | Baltruschat ChEMBL | 1 » 0 |