Molecule ID: mol4505
SMILES: Cc1cc2nc[nH]c2cc1C
InChI: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.89 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.96 | IUPAC digitized pKa | 1 » 0 |
| 5.96 | OCHEM | 1 » 0 |
| 5.96 | OCHEM | 1 » 0 |
| 5.98 | AttenGpKa training set | 1 » 0 |
| 5.98 | QSARToolbox | 1 » 0 |
| 6.04 | Datawarrior | 1 » 0 |
| 6.04 | OCHEM | 1 » 0 |
| 6.09 | IUPAC digitized pKa | 1 » 0 |
| 6.11 | QSARToolbox | 1 » 0 |
| 12.52 | Datawarrior | 0 » -1 |
| 12.52 | OCHEM | 0 » -1 |
| 12.52 | QSARToolbox | 0 » -1 |