Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0D5U5EW62Z
EPA CompTox DTXSID1025770

Structure

InChI Key DPIZKMGPXNXSGL-UHFFFAOYSA-N
Smiles Nc1ccc(c(N)c1)[N+]([O-])=O
InChI
InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N3O2
Molecular Weight 153.05
AlogP 0.76
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 95.18
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5131-58-8
NORMAN SUSDAT
FDA SRS 0D5U5EW62Z
PubChem 21208
ChemSpider 19940.0