Molecule ID: mol25868

SMILES: CC(O)(O)n1ccnc1

InChI: InChI=1S/C5H8N2O2/c1-5(8,9)7-3-2-6-4-7/h2-4,8-9H,1H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.03 AttenGpKa training set 1 » 0
7.27 AttenGpKa training set 1 » 0
9.12 AttenGpKa training set 0 » -1
10.72 AttenGpKa training set 0 » -1
15.63 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization