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 RKTOSHDREXTIII-UHFFFAOYSA-N
Smiles CC1C(C)N1C2=C(C)C(=O)C(=C(Br)C2=O)N3C(C)C3C
InChI
InChI=1S/C15H19BrN2O2/c1-6-12(17-7(2)8(17)3)15(20)11(16)13(14(6)19)18-9(4)10(18)5/h7-10H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H19BrN2O2
Molecular Weight 339.23
AlogP 2.28
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 40.15
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL159728
PubChem 44376099