bromoenol lactone   Click here for help

GtoPdb Ligand ID: 5149

Abbreviated name: BEL
Synonyms: bromoenolactone
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 0
Rotatable bonds 1
Topological polar surface area 26.3
Molecular weight 316.01
XLogP 4.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES BrC=C1CCC(C(=O)O1)c1cccc2c1cccc2
Isomeric SMILES Br/C=C/1\CCC(C(=O)O1)c1cccc2c1cccc2
InChI InChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+
InChI Key BYUCSFWXCMTYOI-ZRDIBKRKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6E)-6-(bromomethylidene)-3-(naphthalen-1-yl)oxan-2-one
Synonyms Click here for help
bromoenolactone
Database Links Click here for help
CAS Registry No. 88070-98-8
ChEMBL Ligand CHEMBL6206
GtoPdb PubChem SID 178101841
PubChem CID 5940264
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