compound 6a [Patil et al., 1989]   Click here for help

GtoPdb Ligand ID: 2963

Compound class: Synthetic organic
Comment: This ligand is compound 6a in 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 2
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 37.3
Molecular weight 274.19
XLogP 6.91
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCC#CC#CC=CCCCC(=O)O
Isomeric SMILES CCCCCCCCC#CC#C/C=C/CCCC(=O)O
InChI InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h13-14H,2-8,15-17H2,1H3,(H,19,20)/b14-13+
InChI Key IGVKWAAPMVVTFX-BUHFOSPRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5E)-octadec-5-en-7,9-diynoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL489540
GtoPdb PubChem SID 135649831
PubChem CID 9543636
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