Molecule ID: mol21033

SMILES: CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O

InChI: InChI=1S/C19H26N6O4S/c1-5-24-17-15(18(26)25(6-2)19(24)27)21-16(22-17)13-7-9-14(10-8-13)30(28,29)20-11-12-23(3)4/h7-10,20H,5-6,11-12H2,1-4H3,(H,21,22)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization