Molecule ID: mol1046
SMILES: CCNc1ccccc1
InChI: InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.72 | QSARToolbox | 1 » 0 |
| 4.89 | QSARToolbox | 1 » 0 |
| 5.03 | QSARToolbox | 1 » 0 |
| 5.11 | OCHEM | 1 » 0 |
| 5.11 | OCHEM | 1 » 0 |
| 5.12 | QSARToolbox | 1 » 0 |
| 5.12 | QSARToolbox | 1 » 0 |
| 5.12 | QSARToolbox | 1 » 0 |
| 5.12 | IUPAC digitized pKa | 1 » 0 |
| 5.12 | IUPAC digitized pKa | 1 » 0 |
| 5.12 | IUPAC digitized pKa | 1 » 0 |
| 5.12 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.12 | OCHEM | 1 » 0 |
| 5.12 | Hunt | 1 » 0 |
| 5.12 | OCHEM | 1 » 0 |
| 5.17 | AttenGpKa training set | 1 » 0 |
| 5.29 | Datawarrior | 1 » 0 |
| 5.29 | OCHEM | 1 » 0 |
| 5.68 | QSARToolbox | 1 » 0 |