Molecule ID: mol19063
SMILES: CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)cc1F
InChI: InChI=1S/C26H27FN6O10S2/c1-4-32(20(37)11-5-14(34)15(35)6-12(11)27)7-10-8-44-22-17(21(38)33(22)18(10)23(39)40)30-19(36)16(13-9-45-25(28)29-13)31-43-26(2,3)24(41)42/h5-6,9,17,22,34-35H,4,7-8H2,1-3H3,(H2,28,29)(H,30,36)(H,39,40)(H,41,42)/b31-16-/t17-,22-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.25 | OCHEM | -2 » -3 |
| 8.25 | Baltruschat ChEMBL | -2 » -3 |
| 8.25 | QSARToolbox | -2 » -3 |