Molecule ID: mol63
SMILES: COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChI: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.97 | OCHEM | 1 » 0 |
| 7.97 | Baltruschat ChEMBL | 1 » 0 |
| 7.97 | Settimo | 1 » 0 |
| 7.99 | AttenGpKa training set | 1 » 0 |
| 8.10 | OCHEM | 1 » 0 |
| 9.30 | Baltruschat ChEMBL | 1 » 0 |