Molecule ID: mol14407

SMILES: O=C1C[C@H]2OCC(S(=O)(=O)O)=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46

InChI: InChI=1S/C21H22N2O5S/c24-18-8-15-19-11-7-17-21(13-3-1-2-4-14(13)23(18)20(19)21)5-6-22(17)9-12(11)16(10-28-15)29(25,26)27/h1-4,11,15,17,19-20H,5-10H2,(H,25,26,27)/t11-,15-,17-,19-,20-,21+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
7.54 Datawarrior 0 » -1
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Charge States and Microspecies Visualization