Molecule ID: mol30160
SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)C2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O
InChI: InChI=1S/C23H23N5O7S2/c1-23(2,21(33)34)35-27-15(12-10-37-22(24)25-12)19(30)26-16-17(29)14-13(20(31)32)11(9-36-18(14)16)8-28-6-4-3-5-7-28/h3-7,10,14,16,18H,8-9H2,1-2H3,(H4-,24,25,26,30,31,32,33,34)/b27-15-/t14?,16-,18+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.98 | AttenGpKa training set | 0 » -1 |