Molecule ID: mol29927

SMILES: CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO

InChI: InChI=1S/C11H18N3O8P/c1-2-20-23(18,19)22-9-6(5-15)21-10(8(9)16)14-4-3-7(12)13-11(14)17/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,18,19)(H2,12,13,17)/t6-,8-,9-,10-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization