Molecule ID: mol238
SMILES: c1ccc(N2CCNCC2)cc1
InChI: InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.30 | AttenGpKa training set | 1 » 0 |
| 8.56 | QSARToolbox | 1 » 0 |
| 8.90 | AttenGpKa training set | 1 » 0 |
| 9.00 | OCHEM | 1 » 0 |
| 9.00 | AvLiLuMoVe | 1 » 0 |
| 9.00 | Settimo | 1 » 0 |
| 9.00 | Novartis | 1 » 0 |