Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4043939

Structure

InChI Key OWMQBFHMJVSJSA-UHFFFAOYSA-N
Smiles Nc1cc(ccc1NCCO)[N+]([O-])=O
InChI
InChI=1S/C8H11N3O3/c9-7-5-6(11(13)14)1-2-8(7)10-3-4-12/h1-2,5,10,12H,3-4,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N3O3
Molecular Weight 197.08
AlogP 0.58
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 101.42
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 56932-44-6
NORMAN SUSDAT
PubChem 3648504
ChemSpider 2882324.0