Molecule ID: mol29350

SMILES: Nc1cc(C[C@H](N)C(=O)O)ccc1O

InChI: InChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)/t7-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.95 AttenGpKa training set 2 » 1
4.48 AttenGpKa training set 1 » 0
9.09 AttenGpKa training set 0 » -1
10.19 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization