Molecule ID: mol2636
SMILES: COc1ccc2nccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1
InChI: InChI=1S/C26H31N3O4/c1-31-24-5-3-21-25(29-24)19(9-13-27-21)6-10-26(30)11-7-20(8-12-26)28-17-18-2-4-22-23(16-18)33-15-14-32-22/h2-5,9,13,16,20,28,30H,6-8,10-12,14-15,17H2,1H3/t20-,26-
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.31 | Manchester | 2 » 1 |
| 10.36 | Manchester | 1 » 0 |