Molecule ID: mol36692
SMILES: CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
InChI: InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18-,20+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.17 | QSARToolbox | 1 » 0 |
| 3.38 | QSARToolbox | -1 » -2 |
| 9.60 | QSARToolbox | -2 » -3 |