Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00865378

Structure

InChI Key HPMLGOFBKNGJAM-ONEGZZNKSA-N
Smiles O=C(OCC)C=CC=1N=CNC1
InChI
InChI=1/C8H10N2O2/c1-2-12-8(11)4-3-7-5-9-6-10-7/h3-6H,2H2,1H3,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N2O2
Molecular Weight 166.07
AlogP 0.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 54.98
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 27538-35-8
NORMAN SUSDAT
PubChem 6365633