Molecule ID: mol1087
SMILES: CCCc1ccccc1N
InChI: InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.36 | IUPAC digitized pKa | 1 » 0 |
| 4.36 | Datawarrior | 1 » 0 |
| 4.36 | OCHEM | 1 » 0 |
| 4.36 | OCHEM | 1 » 0 |
| 4.36 | Hunt | 1 » 0 |
| 4.36 | OCHEM | 1 » 0 |
| 4.36 | AttenGpKa training set | 1 » 0 |
| 4.36 | OCHEM | 1 » 0 |
| 4.36 | QSARToolbox | 1 » 0 |
| 4.36 | QSARToolbox | 1 » 0 |