Molecule ID: mol29035

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

InChI: InChI=1S/C8H12NO7P/c1-4-7(10)6(8(11)12)5(2-9-4)3-16-17(13,14)15/h2,8,10-12H,3H2,1H3,(H2,13,14,15)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.30 AttenGpKa training set 1 » 0
4.27 AttenGpKa training set 0 » -1
6.20 AttenGpKa training set -1 » -2
8.70 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization