Molecule ID: mol2645

SMILES: COc1ccc2nccc(NC(=O)C3CCC(NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1

InChI: InChI=1S/C24H25N5O5/c1-32-21-7-5-15-22(29-21)16(8-9-25-15)27-24(31)18-4-3-17(23(30)28-18)26-13-14-2-6-19-20(12-14)34-11-10-33-19/h2,5-9,12,17-18,26H,3-4,10-11,13H2,1H3,(H,28,30)(H,25,27,31)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.00 Manchester 2 » 1
6.50 Manchester 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization