Molecule ID: mol1296

SMILES: O=C(O)c1cc[n+]([O-])cc1

InChI: InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
-0.48 QSARToolbox 1 » 0
2.86 QSARToolbox 0 » -1
2.86 OCHEM 0 » -1
2.86 Datawarrior 0 » -1
2.86 OCHEM 0 » -1
2.86 Hunt 0 » -1
2.86 AttenGpKa training set 0 » -1
2.90 IUPAC digitized pKa 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization