Molecule ID: mol1006

SMILES: N#Cc1ccccc1N

InChI: InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
0.95 QSARToolbox 1 » 0
0.95 QSARToolbox 1 » 0
0.95 OCHEM 1 » 0
0.95 IUPAC digitized pKa 1 » 0
0.95 Datawarrior 1 » 0
0.95 OCHEM 1 » 0
0.95 Hunt 1 » 0
0.95 OCHEM 1 » 0
0.95 AttenGpKa training set 1 » 0
1.80 IUPAC digitized pKa 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization