Molecule ID: mol30084

SMILES: CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O

InChI: InChI=1S/C20H22N8O5/c1-28(13(19(32)33)6-7-14(29)30)18(31)10-2-4-11(5-3-10)23-8-12-9-24-17-15(25-12)16(21)26-20(22)27-17/h2-5,9,13,23H,6-8H2,1H3,(H,29,30)(H,32,33)(H4,21,22,24,26,27)/t13-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.22 AttenGpKa training set 1 » 0
4.53 AttenGpKa training set 0 » -1
5.62 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization