α-Cyano-5-phenyl-2,4-pentadienic acid   Click here for help

GtoPdb Ligand ID: 11301

Synonyms: Alpha-Cyano-5-phenyl-2,4-pentadienic acid | ααcyano-5-phenyl-2,4-pentadienoate
Compound class: Synthetic organic
Comment: α-Cyano-5-phenyl-2,4-pentadienic acid 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 1
Rotatable bonds 3
Topological polar surface area 61.09
Molecular weight 199.06
XLogP 2.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#C/C(=C\C=C\c1ccccc1)/C(=O)O
Isomeric SMILES N#C/C(=C\C=C\c1ccccc1)/C(=O)O
InChI InChI=1S/C12H9NO2/c13-9-11(12(14)15)8-4-7-10-5-2-1-3-6-10/h1-8H,(H,14,15)/b7-4+,11-8+
InChI Key UBDXZYYYWGIRGN-VCABWLAWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2E,4E)-2-cyano-5-phenylpenta-2,4-dienoic acid
Synonyms Click here for help
Alpha-Cyano-5-phenyl-2,4-pentadienic acid | ααcyano-5-phenyl-2,4-pentadienoate
Database Links Click here for help
GtoPdb PubChem SID 434321736
PubChem CID 5972666
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