Molecule ID: mol18
SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChI: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.92 | OCHEM | 1 » 0 |
| 2.92 | Baltruschat ChEMBL | 1 » 0 |
| 2.92 | Settimo | 1 » 0 |
| 2.98 | AttenGpKa training set | 1 » 0 |
| 3.00 | Baltruschat ChEMBL | 1 » 0 |
| 3.10 | OCHEM | 1 » 0 |
| 3.10 | Hunt | 1 » 0 |
| 3.10 | Hunt | 1 » 0 |
| 5.37 | AttenGpKa training set | 0 » -1 |
| 5.49 | OCHEM | 0 » -1 |
| 5.49 | Baltruschat ChEMBL | 0 » -1 |
| 6.40 | OCHEM | 0 » -1 |
| 6.40 | Hunt | 0 » -1 |
| 6.40 | Hunt | 0 » -1 |