Molecule ID: mol30140
SMILES: CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12
InChI: InChI=1S/C26H31N3O8/c1-28(2)19-14-10-13-17(21(32)16-12(20(13)31)6-5-7-15(16)30)23(34)26(14,37)24(35)18(22(19)33)25(36)27-11-29-8-3-4-9-29/h5-7,13-14,19-20,30-31,33-34,37H,3-4,8-11H2,1-2H3,(H,27,36)/t13-,14-,19-,20+,26-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.33 | AttenGpKa training set | 2 » 1 |
| 7.16 | AttenGpKa training set | 0 » -1 |
| 9.43 | AttenGpKa training set | -2 » -3 |