Molecule ID: mol5168
SMILES: COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.68 | QSARToolbox | 1 » 0 |
| 5.33 | QSARToolbox | 1 » 0 |
| 5.62 | QSARToolbox | 1 » 0 |
| 8.39 | IUPAC digitized pKa | 1 » 0 |
| 8.52 | QSARToolbox | 1 » 0 |
| 8.61 | IUPAC digitized pKa | 1 » 0 |
| 8.61 | OCHEM | 1 » 0 |
| 8.66 | OCHEM | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | Baltruschat ChEMBL | 1 » 0 |
| 8.70 | Baltruschat ChEMBL | 1 » 0 |
| 8.70 | Baltruschat ChEMBL | 1 » 0 |
| 8.80 | QSARToolbox | 1 » 0 |
| 8.81 | QSARToolbox | 1 » 0 |