Molecule ID: mol20323

SMILES: Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O

InChI: InChI=1S/C21H25N7O2/c1-14-10-25-19(23-9-8-16-6-4-3-5-7-16)20(30)28(14)13-18(29)24-11-17-12-26-21(22)27-15(17)2/h3-7,10,12H,8-9,11,13H2,1-2H3,(H,23,25)(H,24,29)(H2,22,26,27)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.20 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization