Molecule ID: mol2066

SMILES: Nc1ccc(Br)cc1Br

InChI: InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.87 IUPAC digitized pKa 1 » 0
1.87 AttenGpKa training set 1 » 0
2.30 IUPAC digitized pKa 1 » 0
2.30 Datawarrior 1 » 0
2.30 Organic Oxygen Acids and Nitrogen Bases 1 » 0
2.30 OCHEM 1 » 0
2.30 OCHEM 1 » 0
2.30 OCHEM 1 » 0
2.30 OCHEM 1 » 0
2.30 OCHEM 1 » 0
2.30 Hunt 1 » 0
2.30 OCHEM 1 » 0
2.30 OCHEM 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization