Molecule ID: mol29022

SMILES: N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O

InChI: InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization