Molecule ID: mol1977
SMILES: Nc1nc2ccccc2[nH]1
InChI: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.20 | OCHEM | 1 » 0 |
| 7.20 | Hunt | 1 » 0 |
| 7.45 | QSARToolbox | 1 » 0 |
| 7.49 | OCHEM | 1 » 0 |
| 7.49 | Datawarrior | 1 » 0 |
| 7.50 | OCHEM | 1 » 0 |
| 7.50 | Baltruschat ChEMBL | 1 » 0 |
| 7.50 | Baltruschat ChEMBL | 1 » 0 |
| 7.51 | IUPAC digitized pKa | 1 » 0 |
| 7.54 | QSARToolbox | 1 » 0 |
| 7.54 | AttenGpKa training set | 1 » 0 |