Molecule ID: mol4484
SMILES: Nc1ccc2[nH]cnc2c1
InChI: InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.04 | IUPAC digitized pKa | 2 » 1 |
| 3.07 | QSARToolbox | 2 » 1 |
| 3.07 | Datawarrior | 2 » 1 |
| 3.07 | AttenGpKa training set | 2 » 1 |
| 3.30 | IUPAC digitized pKa | 2 » 1 |
| 6.07 | IUPAC digitized pKa | 1 » 0 |
| 6.07 | AttenGpKa training set | 1 » 0 |
| 6.10 | OCHEM | 1 » 0 |
| 6.11 | Datawarrior | 1 » 0 |
| 6.11 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 6.11 | OCHEM | 1 » 0 |
| 6.11 | QSARToolbox | 1 » 0 |
| 6.60 | IUPAC digitized pKa | 1 » 0 |
| 11.20 | IUPAC digitized pKa | 0 » -1 |
| 13.13 | AttenGpKa training set | 0 » -1 |