Molecule ID: mol17485
SMILES: O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.10 | Baltruschat ChEMBL | 1 » 0 |
| 8.38 | AttenGpKa training set | 1 » 0 |
| 9.93 | AttenGpKa training set | 0 » -1 |
| 14.42 | Baltruschat ChEMBL | -1 » -2 |