Molecule ID: mol19552
SMILES: NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1cccnc1
InChI: InChI=1S/C41H49N3O6/c42-21-10-3-11-23-45-30-37-38(47-29-33-17-12-22-43-25-33)39(48-27-31-13-4-1-5-14-31)40(49-28-32-15-6-2-7-16-32)41(50-37)46-24-20-34-26-44-36-19-9-8-18-35(34)36/h1-2,4-9,12-19,22,25-26,37-41,44H,3,10-11,20-21,23-24,27-30,42H2/t37-,38-,39+,40-,41-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.20 | Baltruschat ChEMBL | 2 » 1 |