Molecule ID: mol25862

SMILES: OC(O)n1ccnc1

InChI: InChI=1S/C4H6N2O2/c7-4(8)6-2-1-5-3-6/h1-4,7-8H

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
8.47 AttenGpKa training set 1 » 0
10.07 AttenGpKa training set 0 » -1
14.98 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization