Molecule ID: mol29063

SMILES: Cc1ncc(COP(=O)(O)O)c(/C=N/CCCCC(N)C(=O)O)c1O

InChI: InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.00 AttenGpKa training set 1 » 0
6.40 AttenGpKa training set 0 » -1
11.40 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization