Molecule ID: mol21617
SMILES: O=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChI: InChI=1S/C21H28N4O12/c26-17(27)9-22(5-6-23(10-18(28)29)11-19(30)31)8-16(24(12-20(32)33)13-21(34)35)7-14-1-3-15(4-2-14)25(36)37/h1-4,16H,5-13H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.53 | QSARToolbox | 0 » -1 |
| 2.53 | Baltruschat ChEMBL | 0 » -1 |
| 2.75 | Baltruschat ChEMBL | 0 » -1 |
| 4.44 | Baltruschat ChEMBL | -2 » -3 |
| 8.30 | Baltruschat ChEMBL | -3 » -4 |
| 11.16 | Baltruschat ChEMBL | -4 » -5 |