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 RVJHEDDPVRNHMB-AATRIKPKSA-N
Smiles COc1cc(OC)c(\C=C\C(=O)C)cc1OC
InChI
InChI=1S/C13H16O4/c1-9(14)5-6-10-7-12(16-3)13(17-4)8-11(10)15-2/h5-8H,1-4H3/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O4
Molecular Weight 236.26
AlogP 1.98
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 44.76
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL2227834
PubChem 5577265
SureChEMBL SCHEMBL24728151
ZINC ZINC02125254