Molecule ID: mol18774

SMILES: Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCc1ccc2c(ccn2N)c1

InChI: InChI=1S/C27H30N6O2/c1-18-15-31-26(29-11-9-19-5-7-21-3-2-4-22(21)13-19)27(35)32(18)17-25(34)30-16-20-6-8-24-23(14-20)10-12-33(24)28/h5-8,10,12-15H,2-4,9,11,16-17,28H2,1H3,(H,29,31)(H,30,34)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization