Molecule ID: mol6090

SMILES: NCCc1ccc(O)cc1O

InChI: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3-4,9H2

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.91 IUPAC digitized pKa 1 » 0
8.91 AttenGpKa training set 1 » 0
10.80 IUPAC digitized pKa 0 » -1
10.80 AttenGpKa training set -1 » -2
11.70 IUPAC digitized pKa -1 » -2
11.70 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization