Molecule ID: mol1084
SMILES: c1ccc(Nc2ccccc2)cc1
InChI: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.39 | QSARToolbox | 1 » 0 |
| 0.64 | QSARToolbox | 1 » 0 |
| 0.76 | OCHEM | 1 » 0 |
| 0.76 | Datawarrior | 1 » 0 |
| 0.77 | QSARToolbox | 1 » 0 |
| 0.78 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 0.78 | OCHEM | 1 » 0 |
| 0.79 | OCHEM | 1 » 0 |
| 0.79 | Hunt | 1 » 0 |
| 0.79 | QSARToolbox | 1 » 0 |
| 0.84 | AttenGpKa training set | 1 » 0 |
| 0.85 | QSARToolbox | 1 » 0 |
| 0.90 | OCHEM | 1 » 0 |
| 0.90 | OCHEM | 1 » 0 |
| 1.31 | IUPAC digitized pKa | 1 » 0 |