Molecule ID: mol16064

SMILES: CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl

InChI: InChI=1S/C23H25ClN4O5/c1-13(2)32-23-17(24)11-14(12-26-23)22-27-21(28-33-22)16-6-3-5-15-18(7-4-8-19(29)30)25-9-10-31-20(15)16/h3,5-6,11-13,18,25H,4,7-10H2,1-2H3,(H,29,30)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization