Molecule ID: mol17806

SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(N3CCC4(CCc5ccccc54)CC3)s2)cc1

InChI: InChI=1S/C30H31NO3S/c1-2-5-24(20-29(32)33)22-8-10-25(11-9-22)34-21-26-12-13-28(35-26)31-18-16-30(17-19-31)15-14-23-6-3-4-7-27(23)30/h3-4,6-13,24H,14-21H2,1H3,(H,32,33)/t24-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization