Molecule ID: mol20702
SMILES: C/C1=C/C=C\C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN2CCCC2)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1
InChI: InChI=1S/C32H44N2O4S/c1-24(16-19-34-17-7-8-18-34)14-15-26(3)21-29-22-30-33-28(23-39-30)11-5-6-12-31(35)37-27(4)20-25(2)10-9-13-32(36)38-29/h9-10,13-16,21,23,27,29H,5-8,11-12,17-20,22H2,1-4H3/b13-9-,15-14+,24-16+,25-10-,26-21+/t27-,29+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 11.00 | Baltruschat ChEMBL | 1 » 0 |