Molecule ID: mol20390
SMILES: NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChI: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.06 | OCHEM | 3 » 2 |
| 1.40 | QSARToolbox | 3 » 2 |
| 3.13 | AttenGpKa training set | 1 » 0 |
| 3.16 | Baltruschat ChEMBL | 1 » 0 |
| 7.20 | AttenGpKa training set | 0 » -1 |
| 11.12 | OCHEM | -1 » -2 |
| 11.12 | Baltruschat ChEMBL | -1 » -2 |