methyl salicylate   Click here for help

GtoPdb Ligand ID: 2431

Compound class: Synthetic organic
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 1
Rotatable bonds 2
Topological polar surface area 46.53
Molecular weight 152.05
XLogP 1.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COC(=O)c1ccccc1O
Isomeric SMILES COC(=O)c1ccccc1O
InChI InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChI Key OSWPMRLSEDHDFF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Methyl 2-hydroxybenzoate
Database Links Click here for help
CAS Registry No. 119-36-8 (source: NCI)
ChEBI CHEBI:278495
ChEMBL Ligand CHEMBL108545
DrugCentral Ligand 4245
GtoPdb PubChem SID 135650594
PubChem CID 4133
Search Google for chemical match using the InChIKey OSWPMRLSEDHDFF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OSWPMRLSEDHDFF
Search UniChem for chemical match using the InChIKey OSWPMRLSEDHDFF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OSWPMRLSEDHDFF
Wikipedia Methyl salicylate