cinnamaldehyde   Click here for help

GtoPdb Ligand ID: 2423

Synonyms: cinnamic aldehyde
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 17.07
Molecular weight 132.06
XLogP 1.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=CC=Cc1ccccc1
Isomeric SMILES O=C/C=C/c1ccccc1
InChI InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
InChI Key KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-phenylprop-2-enal
Synonyms Click here for help
cinnamic aldehyde
Database Links Click here for help
BindingDB Ligand 50203065
CAS Registry No. 104-55-2 (source: Scifinder)
ChEMBL Ligand CHEMBL293492
GtoPdb PubChem SID 135650100
PubChem CID 637511
RCSB PDB Ligand 9Y6
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Wikipedia Cinnamaldehyde