Molecule ID: mol145
SMILES: COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.40 | QSARToolbox | 1 » 0 |
| 8.53 | IUPAC digitized pKa | 1 » 0 |
| 8.53 | OCHEM | 1 » 0 |
| 8.53 | OCHEM | 1 » 0 |
| 8.53 | Baltruschat ChEMBL | 1 » 0 |
| 8.53 | Settimo | 1 » 0 |
| 8.53 | Settimo | 1 » 0 |
| 8.60 | IUPAC digitized pKa | 1 » 0 |
| 9.10 | OCHEM | 1 » 0 |
| 9.10 | Baltruschat ChEMBL | 1 » 0 |