Molecule ID: mol17479
SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChI: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.90 | OCHEM | 1 » 0 |
| 7.90 | Baltruschat ChEMBL | 1 » 0 |
| 7.94 | OCHEM | 1 » 0 |
| 7.94 | OCHEM | 1 » 0 |
| 7.94 | Baltruschat ChEMBL | 1 » 0 |
| 8.12 | QSARToolbox | 1 » 0 |