Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2Q492H3AMN
EPA CompTox DTXSID10233988

Structure

InChI Key FPEHIWWVZSYTKT-UHFFFAOYSA-N
Smiles Cc1cn2c(=O)c(CCBr)c(C)nc2cc1
InChI
InChI=1S/C12H13BrN2O/c1-8-3-4-11-14-9(2)10(5-6-13)12(16)15(11)7-8/h3-4,7H,5-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13Br1N2O1
Molecular Weight 280.02
AlogP 2.25
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 34.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 84946-17-8
NORMAN SUSDAT
FDA SRS 2Q492H3AMN
PubChem 25079290
ChemSpider 21164444.0