Molecule ID: mol37723
SMILES: N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI: InChI=1S/C21H33N7O9/c22-13(10-29)19(34)24-5-1-3-16(30)27-14(7-12-9-23-11-26-12)20(35)25-6-2-4-17(31)28-15(21(36)37)8-18(32)33/h9,11,13-15,29H,1-8,10,22H2,(H,23,26)(H,24,34)(H,25,35)(H,27,30)(H,28,31)(H,32,33)(H,36,37)/t13-,14-,15-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.10 | QSARToolbox | -1 » -2 |