Molecule ID: mol38469
SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12
InChI: InChI=1S/C22H28N6O9S2/c1-9(2)35-22(33)37-10(3)36-19(31)15-11(6-34-21(32)27(4)5)7-38-18-14(17(30)28(15)18)26-16(29)13(23)12-8-39-20(24)25-12/h8-10,14,18,23H,6-7H2,1-5H3,(H2,24,25)(H,26,29)/t10?,14-,18-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.26 | QSARToolbox | 2 » 1 |