Molecule ID: mol29866

SMILES: NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O

InChI: InChI=1S/C13H28N4O5/c14-3-4-1-7(8(17)11(20)9(4)18)22-13-6(16)2-5(15)10(19)12(13)21/h4-13,18-21H,1-3,14-17H2/t4-,5-,6+,7+,8+,9-,10+,11-,12-,13-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.62 AttenGpKa training set 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization