Molecule ID: mol29052

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

InChI: InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,7,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b13-4+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.02 AttenGpKa training set 0 » -1
5.44 AttenGpKa training set -1 » -2
6.57 AttenGpKa training set -1 » -2
11.78 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization