Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EG1Z5E88G9
EPA CompTox DTXSID1041685

Structure

InChI Key ODNZLRLWXRXPOH-UHFFFAOYSA-N
Smiles C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Br
InChI
InChI=1S/C10H8BrN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8Br1N3O1
Molecular Weight 264.99
AlogP 1.58
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 60.91
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 3042-84-0
NORMAN SUSDAT
FDA SRS EG1Z5E88G9
PubChem 76441
ChemSpider 68913.0