Molecule ID: mol15697

SMILES: O=C(O)Cn1nnnc1-c1ccccc1

InChI: InChI=1S/C9H8N4O2/c14-8(15)6-13-9(10-11-12-13)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
-3.44 AttenGpKa training set 2 » 1
2.11 QSARToolbox 0 » -1
2.11 QSARToolbox 0 » -1
2.11 OCHEM 0 » -1
2.11 Datawarrior 0 » -1
2.11 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization