Molecule ID: mol9695

SMILES: O=C1Nc2cnc(=O)[nH]c2NC1O

InChI: InChI=1S/C6H6N4O3/c11-4-5(12)9-3-2(8-4)1-7-6(13)10-3/h1,5,12H,(H,8,11)(H2,7,9,10,13)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.44 IUPAC digitized pKa -1 » -2
9.44 AttenGpKa training set -1 » -2
11.50 IUPAC digitized pKa -2 » -3
11.50 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization