compound 5b [PMID: 17358052]   Click here for help

GtoPdb Ligand ID: 1598

Synonyms: ethyl analogue of acifran
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 1
Rotatable bonds 3
Topological polar surface area 63.6
Molecular weight 232.07
XLogP 2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC1(OC(=CC1=O)C(=O)O)c1ccccc1
Isomeric SMILES CCC1(OC(=CC1=O)C(=O)O)c1ccccc1
InChI InChI=1S/C13H12O4/c1-2-13(9-6-4-3-5-7-9)11(14)8-10(17-13)12(15)16/h3-8H,2H2,1H3,(H,15,16)
InChI Key SUHZZFNDVLWPTL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid
Synonyms Click here for help
ethyl analogue of acifran
Database Links Click here for help
BindingDB Ligand 50208125
CAS Registry No. 853260-98-7 (source: Scifinder)
ChEMBL Ligand CHEMBL436301
GtoPdb PubChem SID 135649832
PubChem CID 11148966
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