Molecule ID: mol5203
SMILES: COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.38 | IUPAC digitized pKa | 1 » 0 |
| 5.86 | IUPAC digitized pKa | 1 » 0 |
| 6.20 | Baltruschat ChEMBL | 1 » 0 |
| 6.20 | AttenGpKa training set | 1 » 0 |
| 6.24 | QSARToolbox | 1 » 0 |
| 6.37 | IUPAC digitized pKa | 1 » 0 |
| 8.76 | QSARToolbox | 1 » 0 |