Molecule ID: mol21817
SMILES: CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
InChI: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.55 | OCHEM | 1 » 0 |
| 7.75 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 7.75 | AttenGpKa training set | 1 » 0 |