Molecule ID: mol37912
SMILES: CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1O
InChI: InChI=1S/C33H33N3O18S3/c1-34(31(43)22-7-19(55(46,47)48)10-25(37)28(22)40)13-16-4-17(14-35(2)32(44)23-8-20(56(49,50)51)11-26(38)29(23)41)6-18(5-16)15-36(3)33(45)24-9-21(57(52,53)54)12-27(39)30(24)42/h4-12,37-42H,13-15H2,1-3H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.52 | QSARToolbox | -3 » -4 |