Molecule ID: mol5190
SMILES: CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChI: InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.40 | QSARToolbox | 1 » 0 |
| 7.60 | IUPAC digitized pKa | 1 » 0 |
| 7.80 | AttenGpKa training set | 1 » 0 |
| 7.83 | QSARToolbox | 1 » 0 |
| 7.95 | Baltruschat ChEMBL | 1 » 0 |
| 7.96 | OCHEM | 1 » 0 |