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

Structure

InChI Key CUJURECWKNETII-UHFFFAOYSA-N
Smiles O=C(OC)C=1C=C(C(N)=CC1OC)[N+](=O)[O-]
InChI
InChI=1/C9H10N2O5/c1-15-8-4-6(10)7(11(13)14)3-5(8)9(12)16-2/h3-4H,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N2O5
Molecular Weight 226.06
AlogP 0.97
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 104.69
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 59338-84-0
NORMAN SUSDAT
PubChem 101013