Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50233528

Structure

InChI Key KIEGFAYDOKCBOK-UHFFFAOYSA-N
Smiles O=C1NC(O)=CC(=C1C)C
InChI
InChI=1/C7H9NO2/c1-4-3-6(9)8-7(10)5(4)2/h3H,1-2H3,(H2,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9NO2
Molecular Weight 139.06
AlogP 1.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 53.35
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 84540-47-6
NORMAN SUSDAT
PubChem 10313171