Molecule ID: mol517
SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
InChI: InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.26 | QSARToolbox | 1 » 0 |
| 3.07 | AttenGpKa training set | 0 » -1 |
| 3.75 | Hunt | 0 » -1 |
| 3.75 | Baltruschat ChEMBL | 0 » -1 |
| 10.87 | AttenGpKa training set | -2 » -3 |