Molecule ID: mol30086

SMILES: CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O

InChI: InChI=1S/C20H21N7O6/c1-27(13(19(32)33)6-7-14(28)29)18(31)10-2-4-11(5-3-10)22-8-12-9-23-16-15(24-12)17(30)26-20(21)25-16/h2-5,9,13,22H,6-8H2,1H3,(H,28,29)(H,32,33)(H3,21,23,25,26,30)/t13-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.29 AttenGpKa training set 1 » 0
3.50 AttenGpKa training set 0 » -1
5.05 AttenGpKa training set -1 » -2
8.14 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization