Molecule ID: mol4062

SMILES: Nc1cncnc1NCC(=O)O

InChI: InChI=1S/C6H8N4O2/c7-4-1-8-3-10-6(4)9-2-5(11)12/h1,3H,2,7H2,(H,11,12)(H,8,9,10)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.90 IUPAC digitized pKa 1 » 0
2.90 AttenGpKa training set 1 » 0
2.90 QSARToolbox 1 » 0
2.90 QSARToolbox 1 » 0
6.54 AttenGpKa training set 0 » -1
6.59 IUPAC digitized pKa 0 » -1
6.59 QSARToolbox 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization