Molecule ID: mol16266

SMILES: Nc1ccc(CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1

InChI: InChI=1S/C21H30N4O10/c22-15-3-1-14(2-4-15)9-16(21(34)35)25(7-5-23(10-17(26)27)11-18(28)29)8-6-24(12-19(30)31)13-20(32)33/h1-4,16H,5-13,22H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
10.16 OCHEM -4 » -5
10.16 Baltruschat ChEMBL -4 » -5
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization