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 MNZYWYKDSAVJSR-UHFFFAOYSA-N
Smiles COC1=CC(=O)OC1(OC(=O)C)C(=C)C(C)C(=O)C
InChI
InChI=1S/C13H16O6/c1-7(9(3)14)8(2)13(18-10(4)15)11(17-5)6-12(16)19-13/h6-7H,2H2,1,3-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O6
Molecular Weight 268.26
AlogP 0.9
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 78.9
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL2230200
PubChem 57218398
SureChEMBL SCHEMBL8359723