Molecule ID: mol37888

SMILES: CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1

InChI: InChI=1S/C27H21ClN8O11S3/c1-13(37)29-16-7-9-19(21(12-16)49(42,43)44)35-36-23-22(50(45,46)47)11-14-10-15(6-8-17(14)24(23)38)30-26-32-25(28)33-27(34-26)31-18-4-2-3-5-20(18)48(39,40)41/h2-12,38H,1H3,(H,29,37)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,30,31,32,33,34)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.40 QSARToolbox -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization