Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00157503

Structure

InChI Key KJLMRQHMWOMEST-UHFFFAOYSA-N
Smiles Cc1c(O)c(Br)c2ccccc2n1
InChI
InChI=1S/C10H8BrNO/c1-6-10(13)9(11)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8Br1N1O1
Molecular Weight 236.98
AlogP 3.01
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 13235-12-6
NORMAN SUSDAT
PubChem 83255
ChemSpider 75120.0