Molecule ID: mol20165

SMILES: COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1

InChI: InChI=1S/C24H28N6O4/c1-33-18-3-4-19-20(12-18)30(23(32)14-26-19)11-10-29-8-6-16(7-9-29)25-13-17-2-5-21-24(27-17)28-22(31)15-34-21/h2-5,12,14,16,25H,6-11,13,15H2,1H3,(H,27,28,31)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization