Molecule ID: mol4352
SMILES: Nc1cccc2cccnc12
InChI: InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.33 | AttenGpKa training set | 2 » 1 |
| 0.72 | QSARToolbox | 2 » 1 |
| 3.83 | QSARToolbox | 1 » 0 |
| 3.83 | IUPAC digitized pKa | 1 » 0 |
| 3.86 | QSARToolbox | 1 » 0 |
| 3.95 | IUPAC digitized pKa | 1 » 0 |
| 3.95 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.95 | QSARToolbox | 1 » 0 |
| 3.99 | AttenGpKa training set | 1 » 0 |
| 4.00 | OCHEM | 1 » 0 |
| 4.01 | Datawarrior | 1 » 0 |
| 4.01 | OCHEM | 1 » 0 |
| 4.04 | QSARToolbox | 1 » 0 |
| 4.21 | IUPAC digitized pKa | 1 » 0 |