Molecule ID: mol16297
SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.43 | Baltruschat ChEMBL | 1 » 0 |
| 9.60 | Baltruschat ChEMBL | 1 » 0 |
| 9.60 | AttenGpKa training set | 1 » 0 |
| 9.70 | Baltruschat ChEMBL | 1 » 0 |
| 9.84 | OCHEM | 0 » -1 |
| 9.84 | OCHEM | 0 » -1 |
| 9.84 | Baltruschat ChEMBL | 0 » -1 |
| 9.84 | Baltruschat ChEMBL | 0 » -1 |
| 9.84 | Baltruschat ChEMBL | 0 » -1 |
| 9.84 | Baltruschat ChEMBL | 0 » -1 |
| 10.00 | Baltruschat ChEMBL | 0 » -1 |