(2Z,8Z)-MATRICARIA ACID METHYL ESTER

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Molecule Category Free-form
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 GXPDZHWFJLUFGY-RTAKVZRXSA-N
Smiles COC(=O)\C=C/C#CC#C\C=C/C
InChI
InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3-,10-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10O2
Molecular Weight 174.2
AlogP 2.77
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
ChEMBL CHEMBL2229362
PubChem 5319306
SureChEMBL SCHEMBL13751306
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