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 HQZNAWYWOFOMRW-KURKYZTESA-N
Smiles CCCCC[C@@]12O[C@@H]1CC[C@H]2OCc3ccccc3C
InChI
InChI=1S/C18H26O2/c1-3-4-7-12-18-16(10-11-17(18)20-18)19-13-15-9-6-5-8-14(15)2/h5-6,8-9,16-17H,3-4,7,10-13H2,1-2H3/t16-,17-,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H26O2
Molecular Weight 274.4
AlogP 4.45
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 21.76
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2269002
PubChem 76312341