Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K495LUA00R
EPA CompTox DTXSID1058848

Structure

InChI Key VIQMJMDPUIBXQO-UHFFFAOYSA-N
Smiles Cc1cc(Br)c2C(=O)c3c(cccc3)C(=O)c2c1N
InChI
InChI=1S/C15H10BrNO2/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,17H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10Br1N1O2
Molecular Weight 314.99
AlogP 3.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 60.16
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 81-50-5
NORMAN SUSDAT
FDA SRS K495LUA00R
PubChem 66480
ChemSpider 59851.0