Molecule ID: mol20703

SMILES: C/C1=C/C=C\C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN2CCOCC2)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1

InChI: InChI=1S/C32H44N2O5S/c1-24(14-15-34-16-18-37-19-17-34)12-13-26(3)21-29-22-30-33-28(23-40-30)9-5-6-10-31(35)38-27(4)20-25(2)8-7-11-32(36)39-29/h7-8,11-14,21,23,27,29H,5-6,9-10,15-20,22H2,1-4H3/b11-7-,13-12+,24-14+,25-8-,26-21+/t27-,29+/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.36 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization