Molecule ID: mol1047
SMILES: CCc1ccccc1N
InChI: InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.27 | QSARToolbox | 1 » 0 |
| 4.30 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.37 | QSARToolbox | 1 » 0 |
| 4.37 | QSARToolbox | 1 » 0 |
| 4.37 | OCHEM | 1 » 0 |
| 4.37 | IUPAC digitized pKa | 1 » 0 |
| 4.37 | Datawarrior | 1 » 0 |
| 4.37 | OCHEM | 1 » 0 |
| 4.37 | Hunt | 1 » 0 |
| 4.37 | OCHEM | 1 » 0 |
| 4.37 | AttenGpKa training set | 1 » 0 |
| 4.42 | OCHEM | 1 » 0 |
| 4.42 | OCHEM | 1 » 0 |