Molecule ID: mol37099

SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C

InChI: InChI=1S/C32H35NO4S/c1-5-32(34)19-17-28-25-14-12-21-20-22(13-15-23(21)24(25)16-18-31(28,32)2)37-38(35,36)30-11-7-8-26-27(30)9-6-10-29(26)33(3)4/h1,6-11,13,15,20,24-25,28,34H,12,14,16-19H2,2-4H3/t24-,25-,28+,31+,32+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.30 QSARToolbox 1 » 0
13.10 QSARToolbox 0 » -1
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Charge States and Microspecies Visualization