benzoate

Ligand id: 4565

Name: benzoate

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 40.13
Molecular weight 121.03
XLogP 2.19
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
benzoate
Synonyms
benzoic acid
Database Links
BitterDB Ligand 67
CAS Registry No. 766-76-7 (source: Scifinder)
ChEBI CHEBI:16150
Human Metabolome Database HMDB01870
PubChem CID 242
Search Google for chemical match using the InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-M
Search Google for chemicals with the same backbone WPYMKLBDIGXBTP
Wikipedia Benzoic_acid