Molecule ID: mol5222
SMILES: CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChI: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.50 | QSARToolbox | 1 » 0 |
| 7.55 | IUPAC digitized pKa | 1 » 0 |
| 7.55 | IUPAC digitized pKa | 1 » 0 |
| 7.62 | IUPAC digitized pKa | 1 » 0 |
| 8.15 | IUPAC digitized pKa | 1 » 0 |