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 SZBONFDNEYPDHO-OSMVPFSASA-N
Smiles CC1(C)OC(=O)[C@H]2C[C@H]3O[C@H]3C[C@@H]12
InChI
InChI=1S/C10H14O3/c1-10(2)6-4-8-7(12-8)3-5(6)9(11)13-10/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O3
Molecular Weight 182.22
AlogP 0.74
Hydrogen Bond Acceptor 3.0
Polar Surface Area 38.83
Heavy Atoms 13.0

Cross References

Resources Reference
ChEMBL CHEMBL2228349
PubChem 53342411