Molecule ID: mol29869

SMILES: O=c1ccn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1

InChI: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8?/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization