gallic acid   

GtoPdb Ligand ID: 5549

Synonyms: pyrogallol-5-carboxylic acid
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 4
Rotatable bonds 1
Topological polar surface area 97.99
Molecular weight 170.02
XLogP 1.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)c1cc(O)c(c(c1)O)O
Isomeric SMILES OC(=O)c1cc(O)c(c(c1)O)O
InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChI Key LNTHITQWFMADLM-UHFFFAOYSA-N
References
1. Innocenti A, Beyza Oztürk Sarikaya S, Gülçin I, Supuran CT. (2010)
Carbonic anhydrase inhibitors. Inhibition of mammalian isoforms I-XIV with a series of natural product polyphenols and phenolic acids.
Bioorg. Med. Chem., 18 (6): 2159-64. [PMID:20185318]