Molecule ID: mol23327

SMILES: N#Cc1ccccc1OCC(=O)O

InChI: InChI=1S/C9H7NO3/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-4H,6H2,(H,11,12)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization