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 WWOYFJPBYGWZPE-UHFFFAOYSA-N
Smiles Cc1cc(Br)c(C2C(=O)N3CCOCCN3C2=O)c(Br)c1
InChI
InChI=1S/C14H14Br2N2O3/c1-8-6-9(15)11(10(16)7-8)12-13(19)17-2-4-21-5-3-18(17)14(12)20/h6-7,12H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14Br2N2O3
Molecular Weight 418.08
AlogP 2.14
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 49.85
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2287484
PubChem 76331051