Molecule ID: mol20704
SMILES: C/C1=C/C=C\C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN(C)C)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1
InChI: InChI=1S/C30H42N2O4S/c1-22(16-17-32(5)6)14-15-24(3)19-27-20-28-31-26(21-37-28)11-7-8-12-29(33)35-25(4)18-23(2)10-9-13-30(34)36-27/h9-10,13-16,19,21,25,27H,7-8,11-12,17-18,20H2,1-6H3/b13-9-,15-14+,22-16+,23-10-,24-19+/t25-,27+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 11.00 | Baltruschat ChEMBL | 1 » 0 |