Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5065063

Structure

InChI Key PCQFJXUTKOUTRW-UHFFFAOYSA-N
Smiles COc1c(cc(cc1)C(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O4/c1-14-7-3-2-5(8(9)11)4-6(7)10(12)13/h2-4H,1H3,(H2,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8N2O4
Molecular Weight 196.05
AlogP 1.49
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 96.45
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 10397-58-7
NORMAN SUSDAT
PubChem 82603
ChemSpider 74544.0