Molecule ID: mol37634
SMILES: CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC
InChI: InChI=1S/C25H35N9O5/c1-4-15(3)21(34-19(35)11-17(22-27-6-7-28-22)23-29-8-9-30-23)25(38)33-18(10-16-12-26-14-32-16)24(37)31-13-20(36)39-5-2/h6-9,12,14-15,17-18,21H,4-5,10-11,13H2,1-3H3,(H,26,32)(H,27,28)(H,29,30)(H,31,37)(H,33,38)(H,34,35)/t15-,18-,21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.01 | QSARToolbox | 3 » 2 |