Molecule ID: mol29068

SMILES: CC(C)CC(CP(=O)(O)C(C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O

InChI: InChI=1S/C20H36N5O6P/c1-11(2)6-14(9-32(30,31)13(5)24-19(27)17(21)12(3)4)18(26)25-16(20(28)29)7-15-8-22-10-23-15/h8,10-14,16-17H,6-7,9,21H2,1-5H3,(H,22,23)(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t13?,14?,16-,17+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.93 AttenGpKa training set 3 » 2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization