Molecule ID: mol1041
SMILES: CCOc1ccccc1N
InChI: InChI=1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.34 | QSARToolbox | 1 » 0 |
| 4.43 | QSARToolbox | 1 » 0 |
| 4.43 | QSARToolbox | 1 » 0 |
| 4.43 | IUPAC digitized pKa | 1 » 0 |
| 4.43 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.43 | OCHEM | 1 » 0 |
| 4.43 | Hunt | 1 » 0 |
| 4.43 | OCHEM | 1 » 0 |
| 4.47 | OCHEM | 1 » 0 |
| 4.47 | OCHEM | 1 » 0 |
| 4.47 | AttenGpKa training set | 1 » 0 |
| 4.51 | Datawarrior | 1 » 0 |
| 4.51 | OCHEM | 1 » 0 |
| 4.60 | QSARToolbox | 1 » 0 |