(+)-5-(5-bromothiophen-3-yl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid   Click here for help

GtoPdb Ligand ID: 1589

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 2
Topological polar surface area 91.84
Molecular weight 301.92
XLogP 1.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Brc1scc(c1)C1(C)OC(=CC1=O)C(=O)O
Isomeric SMILES Brc1scc(c1)C1(C)OC(=CC1=O)C(=O)O
InChI InChI=1S/C10H7BrO4S/c1-10(5-2-8(11)16-4-5)7(12)3-6(15-10)9(13)14/h2-4H,1H3,(H,13,14)
InChI Key WJDLYZAOTHNUJX-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel