Molecule ID: mol19546
SMILES: NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(Cl)nc1
InChI: InChI=1S/C41H48ClN3O6/c42-37-19-18-32(24-45-37)28-48-38-36(29-46-22-11-3-10-21-43)51-41(47-23-20-33-25-44-35-17-9-8-16-34(33)35)40(50-27-31-14-6-2-7-15-31)39(38)49-26-30-12-4-1-5-13-30/h1-2,4-9,12-19,24-25,36,38-41,44H,3,10-11,20-23,26-29,43H2/t36-,38-,39+,40-,41-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.50 | Baltruschat ChEMBL | 2 » 1 |