Molecule ID: mol7608

SMILES: Nc1nc(O)nc(O)n1

InChI: InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.80 IUPAC digitized pKa 1 » 0
1.80 IUPAC digitized pKa 1 » 0
1.80 AttenGpKa training set 1 » 0
6.90 IUPAC digitized pKa 0 » -1
6.90 IUPAC digitized pKa 0 » -1
6.90 AttenGpKa training set 0 » -1
13.50 IUPAC digitized pKa -1 » -2
13.50 IUPAC digitized pKa -1 » -2
13.50 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization