Molecule ID: mol29049

SMILES: Cc1ncc(COP(=O)(O)O)c(C2NCCCN2)c1O

InChI: InChI=1S/C11H18N3O5P/c1-7-10(15)9(11-12-3-2-4-13-11)8(5-14-7)6-19-20(16,17)18/h5,11-13,15H,2-4,6H2,1H3,(H2,16,17,18)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.55 AttenGpKa training set 1 » 0
9.14 AttenGpKa training set -2 » -3
11.08 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization