Molecule ID: mol1399
SMILES: c1ccc2c(c1)CCCN2
InChI: InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.90 | QSARToolbox | 1 » 0 |
| 4.96 | Datawarrior | 1 » 0 |
| 4.96 | OCHEM | 1 » 0 |
| 4.99 | AttenGpKa training set | 1 » 0 |
| 5.00 | OCHEM | 1 » 0 |
| 5.00 | OCHEM | 1 » 0 |
| 5.03 | IUPAC digitized pKa | 1 » 0 |
| 5.03 | OCHEM | 1 » 0 |
| 5.03 | Hunt | 1 » 0 |