Molecule ID: mol21037

SMILES: CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O

InChI: InChI=1S/C21H30N6O4S/c1-5-12-26-19-17(20(28)27(13-6-2)21(26)29)23-18(24-19)15-7-9-16(10-8-15)32(30,31)22-11-14-25(3)4/h7-10,22H,5-6,11-14H2,1-4H3,(H,23,24)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization