Molecule ID: mol3427
SMILES: CC(CN)c1ccccc1
InChI: InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.90 | OCHEM | 1 » 0 |
| 9.94 | OCHEM | 1 » 0 |
| 9.94 | Datawarrior | 1 » 0 |
| 9.94 | AttenGpKa training set | 1 » 0 |
| 10.27 | IUPAC digitized pKa | 1 » 0 |
| 10.33 | OCHEM | 1 » 0 |
| 10.38 | IUPAC digitized pKa | 1 » 0 |