Molecule ID: mol4640
SMILES: Cc1ncnc2ccccc12
InChI: InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.40 | QSARToolbox | 2 » 1 |
| 2.35 | QSARToolbox | 1 » 0 |
| 2.35 | IUPAC digitized pKa | 1 » 0 |
| 2.44 | QSARToolbox | 1 » 0 |
| 2.52 | QSARToolbox | 1 » 0 |
| 2.52 | Datawarrior | 1 » 0 |
| 2.52 | OCHEM | 1 » 0 |
| 2.52 | AttenGpKa training set | 1 » 0 |
| 2.75 | IUPAC digitized pKa | 1 » 0 |
| 2.75 | QSARToolbox | 1 » 0 |