Molecule ID: mol1375
SMILES: c1ccc2c(c1)CCNC2
InChI: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.82 | QSARToolbox | 1 » 0 |
| 9.30 | QSARToolbox | 1 » 0 |
| 9.41 | IUPAC digitized pKa | 1 » 0 |
| 9.41 | OCHEM | 1 » 0 |
| 9.41 | Hunt | 1 » 0 |
| 9.46 | AttenGpKa training set | 1 » 0 |
| 9.48 | OCHEM | 1 » 0 |
| 9.48 | Datawarrior | 1 » 0 |
| 9.55 | QSARToolbox | 1 » 0 |