Molecule ID: mol1060
SMILES: CC(C)c1ccccc1N
InChI: InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.42 | IUPAC digitized pKa | 1 » 0 |
| 4.42 | Datawarrior | 1 » 0 |
| 4.42 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.42 | OCHEM | 1 » 0 |
| 4.42 | Hunt | 1 » 0 |
| 4.42 | OCHEM | 1 » 0 |
| 4.42 | AttenGpKa training set | 1 » 0 |
| 4.42 | QSARToolbox | 1 » 0 |
| 4.42 | OCHEM | 1 » 0 |