Molecule ID: mol30172

SMILES: Cc1c(C(O)C2C(O)C(=O)C(C#N)=C(O)C2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12

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

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.70 AttenGpKa training set -1 » -2
8.50 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization