TUG-424   Click here for help

GtoPdb Ligand ID: 3952

Synonyms: TUG424
Compound class: Synthetic organic
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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 3
Topological polar surface area 37.3
Molecular weight 264.12
XLogP 4.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCc1ccc(cc1)C#Cc1ccccc1C
Isomeric SMILES OC(=O)CCc1ccc(cc1)C#Cc1ccccc1C
InChI InChI=1S/C18H16O2/c1-14-4-2-3-5-17(14)12-10-15-6-8-16(9-7-15)11-13-18(19)20/h2-9H,11,13H2,1H3,(H,19,20)
InChI Key FODHWOBAQBTTFS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-{4-[2-(2-methylphenyl)ethynyl]phenyl}propanoic acid
Synonyms Click here for help
TUG424
Database Links Click here for help
CAS Registry No. 1082058-99-8 (source: Scifinder)
ChEMBL Ligand CHEMBL449588
GtoPdb PubChem SID 178100779
PubChem CID 25150014
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