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 RNMAEPHNDZMZJB-UHFFFAOYSA-N
Smiles Brc1cc(Br)c2N=C3CCCCCN3C(=O)c2c1
InChI
InChI=1S/C13H12Br2N2O/c14-8-6-9-12(10(15)7-8)16-11-4-2-1-3-5-17(11)13(9)18/h6-7H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12Br2N2O
Molecular Weight 372.06
AlogP 3.7
Hydrogen Bond Acceptor 2.0
Polar Surface Area 32.67
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2235296
PubChem 14492710