Molecule ID: mol2868

SMILES: COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1

InChI: InChI=1S/C25H22N6O3S/c1-34-23-7-5-18-24(29-23)20(8-9-26-18)31-12-15-10-16(3-4-17(15)30-31)27-25(33)14-2-6-21-19(11-14)28-22(32)13-35-21/h2,5-9,11-12,16H,3-4,10,13H2,1H3,(H,27,33)(H,28,32)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.80 Novartis 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization