Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2QL5MU0E0C
EPA CompTox DTXSID0067397

Structure

InChI Key YQLRKXVEALTVCZ-UHFFFAOYSA-N
Smiles O=C=Nc(c(ccc1)C)c1C
InChI
InChI=1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O1
Molecular Weight 147.07
AlogP 2.27
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.43
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 28556-81-2
NORMAN SUSDAT
FDA SRS 2QL5MU0E0C
PubChem 98787
ChemSpider 89223.0