Molecule ID: mol36821
SMILES: C1=Cc2nc1c(-c1ccc(OCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCC[n+]3ccccc3)cc1)c1nc(c(-c3ccc(OCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCC[n+]3ccccc3)cc2)C=C1
InChI: InChI=1S/C72H62N8O4/c1-5-37-77(38-6-1)45-49-81-57-21-13-53(14-22-57)69-61-29-31-63(73-61)70(54-15-23-58(24-16-54)82-50-46-78-39-7-2-8-40-78)65-33-35-67(75-65)72(56-19-27-60(28-20-56)84-52-48-80-43-11-4-12-44-80)68-36-34-66(76-68)71(64-32-30-62(69)74-64)55-17-25-59(26-18-55)83-51-47-79-41-9-3-10-42-79/h1-44,73,76H,45-52H2/q+4
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.80 | QSARToolbox | 5 » 4 |