Molecule ID: mol21612
SMILES: O=C(O)CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O
InChI: InChI=1S/C18H29N3O10/c22-14(23)7-19(8-15(24)25)5-6-20(9-16(26)27)12-3-1-2-4-13(12)21(10-17(28)29)11-18(30)31/h12-13H,1-11H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/t12-,13-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.18 | Baltruschat ChEMBL | 0 » -1 |
| 3.32 | Baltruschat ChEMBL | -1 » -2 |
| 5.23 | Baltruschat ChEMBL | -2 » -3 |
| 9.24 | Baltruschat ChEMBL | -4 » -5 |
| 12.30 | Baltruschat ChEMBL | -4 » -5 |