Molecule ID: mol30173

SMILES: CN(C)C1C(O)=C(C#N)C(=O)C2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4C(C)(O)C3C(O)C12

InChI: InChI=1S/C28H26N2O10S/c1-27(36)15-10-7-11-16(40-41(38,39)13-8-5-4-6-9-13)17(15)23(32)18-19(27)24(33)20-21(30(2)3)22(31)14(12-29)25(34)28(20,37)26(18)35/h4-11,19-21,24,31,33,35-37H,1-3H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.95 AttenGpKa training set -1 » -2
11.50 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization