Molecule ID: mol2643
SMILES: COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
InChI: InChI=1S/C23H26N6O4/c1-31-21-5-4-16-22(29-21)17(6-7-24-16)28-23(30)18-3-2-14(11-27-18)25-12-15-10-19-20(13-26-15)33-9-8-32-19/h4-7,10,13-14,18,25,27H,2-3,8-9,11-12H2,1H3,(H,24,28,30)/t14-,18+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.40 | Manchester | 3 » 2 |
| 7.30 | Manchester | 1 » 0 |