Molecule ID: mol18491

SMILES: COC(=O)Cn1ccnc1

InChI: InChI=1S/C6H8N2O2/c1-10-6(9)4-8-3-2-7-5-8/h2-3,5H,4H2,1H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.35 AttenGpKa training set 1 » 0
7.10 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization