Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R6ONM9F2AU
EPA CompTox DTXSID20212325

Structure

InChI Key ILRVKOYYFFNXDB-UHFFFAOYSA-N
Smiles CC(=O)Cc1ccncc1
InChI
InChI=1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O1
Molecular Weight 135.07
AlogP 1.21
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 29.96
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 6304-16-1
NORMAN SUSDAT
FDA SRS R6ONM9F2AU
PubChem 80552
ChemSpider 72745.0