Molecule ID: mol30107
SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChI: InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13?,14+,15-,16-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.72 | AttenGpKa training set | 1 » 0 |
| 3.94 | AttenGpKa training set | 0 » -1 |
| 7.06 | AttenGpKa training set | -1 » -2 |