compound 7 [PMID: 2909732]   Click here for help

GtoPdb Ligand ID: 3020

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 74.6
Molecular weight 236.1
XLogP 0.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(=O)O)CC(=O)CCc1ccccc1
Isomeric SMILES O[C@@H](CC(=O)O)CC(=O)CCc1ccccc1
InChI InChI=1S/C13H16O4/c14-11(8-12(15)9-13(16)17)7-6-10-4-2-1-3-5-10/h1-5,12,15H,6-9H2,(H,16,17)/t12-/m1/s1
InChI Key AOBNEADIHQEJLV-GFCCVEGCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R)-3-hydroxy-5-oxo-7-phenylheptanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL60053
GtoPdb PubChem SID 135649741
PubChem CID 44303431
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