Molecule ID: mol12239

SMILES: CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1

InChI: InChI=1S/C18H16N4O8S2/c1-9(23)20-11-2-4-12(5-3-11)21-22-17-15(32(28,29)30)7-10-6-13(31(25,26)27)8-14(19)16(10)18(17)24/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
12.49 IUPAC digitized pKa -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization