Molecule ID: mol21613
SMILES: O=C(O)CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
InChI: InChI=1S/C25H34N4O12/c30-21(31)11-26(12-22(32)33)18(9-16-5-7-17(8-6-16)29(40)41)10-27(13-23(34)35)19-3-1-2-4-20(19)28(14-24(36)37)15-25(38)39/h5-8,18-20H,1-4,9-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/t18-,19-,20-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.46 | Baltruschat ChEMBL | 0 » -1 |
| 3.37 | Baltruschat ChEMBL | -1 » -2 |
| 5.58 | Baltruschat ChEMBL | -2 » -3 |
| 9.21 | Baltruschat ChEMBL | -4 » -5 |
| 12.30 | Baltruschat ChEMBL | -4 » -5 |