Molecule ID: mol21247
SMILES: CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChI: InChI=1S/C30H38N6O9S2/c1-29(2)23(34-25(39)18(31)12-17-10-11-21(37)20(14-17)36(44)45)27(41)32-15-22(38)33-19(13-16-8-6-5-7-9-16)26(40)35-24(28(42)43)30(3,4)47-46-29/h5-11,14,18-19,23-24,37H,12-13,15,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,39)(H,35,40)(H,42,43)/t18-,19-,23-,24-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.20 | Baltruschat ChEMBL | -1 » -2 |