Molecule ID: mol20303

SMILES: COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3Cl)c2=O)c1

InChI: InChI=1S/C22H22ClN5O5S/c1-33-16-4-2-5-17(11-16)34(31,32)27-19-6-3-9-28(22(19)30)13-20(29)26-12-15-8-7-14(21(24)25)10-18(15)23/h2-11,27H,12-13H2,1H3,(H3,24,25)(H,26,29)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.40 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization