Molecule ID: mol37633

SMILES: CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC

InChI: InChI=1S/C22H33N7O5/c1-5-13(3)18(22(33)28-14(4)21(32)27-12-17(31)34-6-2)29-16(30)11-15(19-23-7-8-24-19)20-25-9-10-26-20/h7-10,13-15,18H,5-6,11-12H2,1-4H3,(H,23,24)(H,25,26)(H,27,32)(H,28,33)(H,29,30)/t13-,14-,18-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.82 QSARToolbox 3 » 2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization