compound 9a [Patil et al., 1989]   Click here for help

GtoPdb Ligand ID: 2958

Compound class: Synthetic organic
Comment: This ligand is compound 9a from reference [1] which can be accessed here.
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCC#CC#CC1OC1CCCC(=O)O
Isomeric SMILES CCCCCCCCC#CC#CC1OC1CCCC(=O)O
InChI InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h16-17H,2-8,12,14-15H2,1H3,(H,19,20)
InChI Key XLDNBXDVNANPCY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-(dodeca-1,3-diyn-1-yl)oxiran-2-yl]butanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL483819
GtoPdb PubChem SID 135649790
LIPID MAPS LMFA01070030
PubChem CID 14309407
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