Molecule ID: mol29726

SMILES: Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1

InChI: InChI=1S/C8H12N5O4P/c9-8-10-3-6-7(12-8)13(4-11-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,12)(H2,14,15,16)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.13 AttenGpKa training set 0 » -1
7.46 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization