CINNAMIC ACID

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Synonyms
Molecule Category Free-form
UNII U14A832J8D
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key WBYWAXJHAXSJNI-VOTSOKGWSA-N
Smiles OC(=O)\C=C\c1ccccc1
InChI
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O2
Molecular Weight 148.16
AlogP 1.93
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 37.29
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 11.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 4.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Fusarium oxysporum f. sp. niveum
- - - - 63.3
Saccharomyces cerevisiae
- - - - 4.5

Cross References

Resources Reference
ChEMBL CHEMBL27246
FDA SRS U14A832J8D
PDB TCA
PubChem 444539
SureChEMBL SCHEMBL1332
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