Molecule ID: mol4350
SMILES: Nc1ccc2ncccc2c1
InChI: InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.41 | AttenGpKa training set | 2 » 1 |
| 1.63 | QSARToolbox | 2 » 1 |
| 1.63 | Datawarrior | 2 » 1 |
| 5.45 | QSARToolbox | 1 » 0 |
| 5.45 | IUPAC digitized pKa | 1 » 0 |
| 5.48 | QSARToolbox | 1 » 0 |
| 5.52 | OCHEM | 1 » 0 |
| 5.59 | IUPAC digitized pKa | 1 » 0 |
| 5.59 | QSARToolbox | 1 » 0 |
| 5.63 | Datawarrior | 1 » 0 |
| 5.63 | AttenGpKa training set | 1 » 0 |
| 5.63 | OCHEM | 1 » 0 |
| 5.63 | QSARToolbox | 1 » 0 |
| 5.91 | IUPAC digitized pKa | 1 » 0 |
| 6.61 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |