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

Structure

InChI Key VZXWHAIIKCIOBN-UHFFFAOYSA-N
Smiles O=[N+]([O-])CC(=NO)C=1C=CC=CC1
InChI
InChI=1/C8H8N2O3/c11-9-8(6-10(12)13)7-4-2-1-3-5-7/h1-5,11H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N2O3
Molecular Weight 180.05
AlogP 1.14
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 75.73
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 21205-24-3
NORMAN SUSDAT
PubChem 88820