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 JZZXGPCZLHNEAK-UHFFFAOYSA-N
Smiles Brc1ccc2N(C3CCCCC3)C(=O)COc2c1
InChI
InChI=1S/C14H16BrNO2/c15-10-6-7-12-13(8-10)18-9-14(17)16(12)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16BrNO2
Molecular Weight 310.19
AlogP 3.43
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.54
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2235502
PubChem 76322512