Molecule ID: mol104
SMILES: CC(C)NCC(O)COc1cccc2[nH]ccc12
InChI: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.80 | OCHEM | 1 » 0 |
| 9.25 | AttenGpKa training set | 1 » 0 |
| 9.54 | QSARToolbox | 1 » 0 |
| 9.54 | OCHEM | 1 » 0 |
| 9.54 | OCHEM | 1 » 0 |
| 9.54 | Settimo | 1 » 0 |
| 9.54 | Settimo | 1 » 0 |
| 9.54 | Settimo | 1 » 0 |
| 9.70 | OCHEM | 1 » 0 |