α-cyano-4-hydroxycinnamate   Click here for help

GtoPdb Ligand ID: 11300

Synonyms: 2-cyano-4-hydroxycinnamate | alpha-cyano-4-hydroxycinnamate | alpha-cyano-4-hydroxycinnamic acid
Compound class: Synthetic organic
Comment: α-cyano-4-hydroxycinnamate acts as an antagonist of the mitochondrial pyruvate carrier [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 81.32
Molecular weight 189.04
XLogP 1.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CC(=Cc1ccc(cc1)O)C(=O)O
Isomeric SMILES N#CC(=Cc1ccc(cc1)O)C(=O)O
InChI InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)
InChI Key AFVLVVWMAFSXCK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid
Synonyms Click here for help
2-cyano-4-hydroxycinnamate | alpha-cyano-4-hydroxycinnamate | alpha-cyano-4-hydroxycinnamic acid
Database Links Click here for help
CAS Registry No. 28166-41-8 (source: ChemIDplus)
GtoPdb PubChem SID 434321735
PubChem CID 2102
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