Molecule ID: mol25136

SMILES: Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O

InChI: InChI=1S/C8H11N2O6P/c1-5-8(11)7(3-10-12)6(2-9-5)4-16-17(13,14)15/h2-3,11-12H,4H2,1H3,(H2,13,14,15)/b10-3+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.50 AttenGpKa training set 0 » -1
3.70 AttenGpKa training set 0 » -1
6.10 AttenGpKa training set -1 » -2
8.60 AttenGpKa training set -2 » -3
10.00 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization