α-cyanocinnamate   Click here for help

GtoPdb Ligand ID: 11299

Synonyms: (2E)-2-cyano-3-phenylacrylic acid | alpha-cyanocinnamate | alpha-Cyanocinnamic acid
Compound class: Synthetic organic
Comment: α-cyanocinnamate acts as an antagonist of the mitochondrial pyruvate carrier [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 61.09
Molecular weight 173.05
XLogP 1.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#C/C(=C\c1ccccc1)/C(=O)O
Isomeric SMILES N#C/C(=C\c1ccccc1)/C(=O)O
InChI InChI=1S/C10H7NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H,12,13)/b9-6+
InChI Key CDUQMGQIHYISOP-RMKNXTFCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-2-cyano-3-phenylprop-2-enoic acid
Synonyms Click here for help
(2E)-2-cyano-3-phenylacrylic acid | alpha-cyanocinnamate | alpha-Cyanocinnamic acid
Database Links Click here for help
BindingDB Ligand 4342
ChEMBL Ligand CHEMBL77595
GtoPdb PubChem SID 434321734
PubChem CID 643159
Search Google for chemical match using the InChIKey CDUQMGQIHYISOP-RMKNXTFCSA-N
Search Google for chemicals with the same backbone CDUQMGQIHYISOP
Search UniChem for chemical match using the InChIKey CDUQMGQIHYISOP-RMKNXTFCSA-N
Search UniChem for chemicals with the same backbone CDUQMGQIHYISOP