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 MCMFRUJSEDTFGY-UHFFFAOYSA-N
Smiles COC(=O)Cc1ccc(OC(C)(C)C#C)cc1
InChI
InChI=1S/C14H16O3/c1-5-14(2,3)17-12-8-6-11(7-9-12)10-13(15)16-4/h1,6-9H,10H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16O3
Molecular Weight 232.28
AlogP 3.48
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL2229467
PubChem 76325986