Molecule ID: mol8784
SMILES: Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O
InChI: InChI=1S/C37H44N2O13S/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.00 | IUPAC digitized pKa | 0 » -1 |
| 3.30 | IUPAC digitized pKa | 0 » -1 |
| 3.80 | IUPAC digitized pKa | 0 » -1 |
| 7.40 | IUPAC digitized pKa | -2 » -3 |
| 7.80 | IUPAC digitized pKa | -2 » -3 |