Molecule ID: mol19071
SMILES: CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c(O)cc21
InChI: InChI=1S/C29H28ClN7O11S2/c1-4-36-7-11(20(39)15-13(36)5-14(38)21(40)16(15)30)22(41)32-6-10-8-49-25-18(24(43)37(25)19(10)26(44)45)34-23(42)17(12-9-50-28(31)33-12)35-48-29(2,3)27(46)47/h5,7,9,18,25,38,40H,4,6,8H2,1-3H3,(H2,31,33)(H,32,41)(H,34,42)(H,44,45)(H,46,47)/b35-17-/t18-,25-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.00 | OCHEM | -2 » -3 |
| 7.00 | Baltruschat ChEMBL | -2 » -3 |