Molecule ID: mol29832

SMILES: Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1

InChI: InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization