Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40610667

Structure

InChI Key HFZOBQSHTNNKFY-UHFFFAOYSA-N
Smiles CC#CCn1c(Br)nc2n(C)c(=O)[nH]c(=O)c12
InChI
InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9Br1N4O2
Molecular Weight 295.99
AlogP 0.62
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 72.94
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 666816-98-4
NORMAN SUSDAT
PubChem 21088927
ChemSpider 19897649.0