Molecule ID: mol30173
SMILES: CN(C)C1C(O)=C(C#N)C(=O)C2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4C(C)(O)C3C(O)C12
InChI: InChI=1S/C28H26N2O10S/c1-27(36)15-10-7-11-16(40-41(38,39)13-8-5-4-6-9-13)17(15)23(32)18-19(27)24(33)20-21(30(2)3)22(31)14(12-29)25(34)28(20,37)26(18)35/h4-11,19-21,24,31,33,35-37H,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.95 | AttenGpKa training set | -1 » -2 |
| 11.50 | AttenGpKa training set | -3 » -4 |