Molecule ID: mol37505
SMILES: O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1O
InChI: InChI=1S/C33H32N6O16S3/c40-23-14-17(56(47,48)49)13-20(28(23)41)31(44)36-7-10-39(11-8-37-32(45)21-15-24(57(50,51)52)18-3-1-5-34-26(18)29(21)42)12-9-38-33(46)22-16-25(58(53,54)55)19-4-2-6-35-27(19)30(22)43/h1-6,13-16,40-43H,7-12H2,(H,36,44)(H,37,45)(H,38,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.80 | QSARToolbox | 0 » -1 |