benzoate   

GtoPdb Ligand ID: 4565

Synonyms: benzoic acid
2D Structure
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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 1.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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
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
GtoPdb PubChem SID 178101286
PubChem CID 242
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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