Molecule ID: mol1030
SMILES: CNc1ccc(C)cc1
InChI: InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.71 | IUPAC digitized pKa | 1 » 0 |
| 5.25 | IUPAC digitized pKa | 1 » 0 |
| 5.25 | QSARToolbox | 1 » 0 |
| 5.31 | OCHEM | 1 » 0 |
| 5.33 | AttenGpKa training set | 1 » 0 |
| 5.36 | IUPAC digitized pKa | 1 » 0 |
| 5.36 | Datawarrior | 1 » 0 |
| 5.36 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.36 | OCHEM | 1 » 0 |
| 5.36 | Hunt | 1 » 0 |
| 5.36 | OCHEM | 1 » 0 |
| 5.36 | QSARToolbox | 1 » 0 |
| 5.36 | QSARToolbox | 1 » 0 |