Molecule ID: mol2582

SMILES: Nc1nc(=O)c2ncn(COCCO)c2[nH]1

InChI: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.16 OCHEM 1 » 0
2.20 Jensen 1 » 0
2.34 AttenGpKa training set 1 » 0
9.00 OCHEM 0 » -1
9.23 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization