Molecule ID: mol29074

SMILES: Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O

InChI: InChI=1S/C19H26N4O10P2/c1-12-18(24)16(14(6-22-12)10-32-34(26,27)28)8-20-4-3-5-21-9-17-15(11-33-35(29,30)31)7-23-13(2)19(17)25/h6-9,24-25H,3-5,10-11H2,1-2H3,(H2,26,27,28)(H2,29,30,31)/b20-8+,21-9+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.50 AttenGpKa training set -2 » -3
7.10 AttenGpKa training set -2 » -3
11.40 AttenGpKa training set -4 » -5
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization