Molecule ID: mol2646
SMILES: COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1
InChI: InChI=1S/C24H25N5O5/c1-32-21-7-5-15-22(29-21)16(8-9-25-15)27-24(31)18-4-3-17(23(30)28-18)26-13-14-2-6-19-20(12-14)34-11-10-33-19/h2,5-9,12,17-18,26H,3-4,10-11,13H2,1H3,(H,28,30)(H,25,27,31)/t17-,18-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | Manchester | 2 » 1 |
| 6.50 | Manchester | 1 » 0 |