Molecule ID: mol20301

SMILES: Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O

InChI: InChI=1S/C23H27N7O3/c1-14-10-27-21(25-7-5-16-3-4-19-17(9-16)6-8-33-19)22(32)30(14)13-20(31)26-11-18-12-28-23(24)29-15(18)2/h3-4,9-10,12H,5-8,11,13H2,1-2H3,(H,25,27)(H,26,31)(H2,24,28,29)

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