Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S5EBL662N8
EPA CompTox DTXSID10207043

Structure

InChI Key LVLLWFVQZIHMFA-UHFFFAOYSA-N
Smiles C=CCOc1ncccc1
InChI
InChI=1S/C8H9NO/c1-2-7-10-8-5-3-4-6-9-8/h2-6H,1,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O1
Molecular Weight 135.07
AlogP 1.65
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 22.12
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 5831-77-6
NORMAN SUSDAT
FDA SRS S5EBL662N8
PubChem 79906
ChemSpider 72195.0