Molecule ID: mol9832

SMILES: NC(N)=NCCCC(N)C(=O)O

InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.80 QSARToolbox 2 » 1
1.82 QSARToolbox 2 » 1
2.03 QSARToolbox 2 » 1
2.06 OCHEM 2 » 1
2.17 QSARToolbox 2 » 1
9.10 OCHEM 1 » 0
9.36 IUPAC digitized pKa 1 » 0
11.50 IUPAC digitized pKa 0 » -1
13.20 OCHEM -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization