Molecule ID: mol20012

SMILES: CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccc(S(C)(=O)=O)cc1

InChI: InChI=1S/C31H37N4O16PS/c1-16-12-34(30(40)32-28(16)38)26-10-22(47-18(3)36)24(49-26)14-45-52(42,51-20-6-8-21(9-7-20)53(5,43)44)46-15-25-23(48-19(4)37)11-27(50-25)35-13-17(2)29(39)33-31(35)41/h6-9,12-13,22-27H,10-11,14-15H2,1-5H3,(H,32,38,40)(H,33,39,41)/t22-,23-,24+,25+,26+,27+/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
7.83 Baltruschat ChEMBL 0 » -1
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Charge States and Microspecies Visualization