Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00971847

Structure

InChI Key BAAYGBNLZPDGJS-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=CC=C(C1)C(=N)N
InChI
InChI=1/C7H7N3O2/c8-7(9)5-2-1-3-6(4-5)10(11)12/h1-4H,(H3,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N3O2
Molecular Weight 165.05
AlogP 0.88
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 93.01
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 56406-50-9
NORMAN SUSDAT
PubChem 165122