Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00180997

Structure

InChI Key QRCUQLANPHYVEH-UHFFFAOYSA-N
Smiles COc1cccnc1C
InChI
InChI=1S/C7H9NO/c1-6-7(9-2)4-3-5-8-6/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N1O1
Molecular Weight 123.07
AlogP 1.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 22.12
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 26395-26-6
NORMAN SUSDAT
PubChem 3015270
ChemSpider 2283437.0