benzoate   Click here for help

GtoPdb Ligand ID: 4565

Synonyms: benzoic acid
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 40.13
Molecular weight 121.03
XLogP 1.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES [O-]C(=O)c1ccccc1
Isomeric SMILES [O-]C(=O)c1ccccc1
InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
InChI Key WPYMKLBDIGXBTP-UHFFFAOYSA-M
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
benzoate
Synonyms Click here for help
benzoic acid
Database Links Click here for help
BitterDB Ligand 67
CAS Registry No. 766-76-7 (source: Scifinder)
ChEBI CHEBI:16150
GtoPdb PubChem SID 178101286
PubChem CID 242
Search Google for chemical match using the InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-M
Search Google for chemicals with the same backbone WPYMKLBDIGXBTP
Search UniChem for chemical match using the InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-M
Search UniChem for chemicals with the same backbone WPYMKLBDIGXBTP
Wikipedia Benzoic_acid