compound 9a [Patil et al., 1989]

Ligand id: 2958

Name: compound 9a [Patil et al., 1989]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 49.83
Molecular weight 290.19
XLogP 5.61
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[3-(dodeca-1,3-diyn-1-yl)oxiran-2-yl]butanoic acid
Database Links
ChEMBL Ligand CHEMBL483819
GtoPdb PubChem SID 135649790
PubChem CID 14309407
Search Google for chemical match using the InChIKey XLDNBXDVNANPCY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XLDNBXDVNANPCY
Search UniChem for chemical match using the InChIKey XLDNBXDVNANPCY-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XLDNBXDVNANPCY
Comments
This ligand is compound 9a from reference [1] which can be accessed here.