Molecule ID: mol21125
SMILES: CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChI: InChI=1S/C20H20Cl2N6O4S/c1-9-13(21)14(22)16(25-9)18(29)26-10-3-6-28(8-12(10)32-2)20-27-15(17(33-20)19(30)31)11-7-23-4-5-24-11/h4-5,7,10,12,25H,3,6,8H2,1-2H3,(H,26,29)(H,30,31)/t10-,12+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.40 | Baltruschat ChEMBL | 0 » -1 |