Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WXF5Z5A955
EPA CompTox DTXSID8063882

Structure

InChI Key UAZGSMMESOKKQZ-UHFFFAOYSA-N
Smiles CC(=O)Nc1c(C)ccc(N)c1
InChI
InChI=1S/C9H12N2O/c1-6-3-4-8(10)5-9(6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12N2O1
Molecular Weight 164.09
AlogP 2.19
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 58.61
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 5434-30-0
NORMAN SUSDAT
FDA SRS WXF5Z5A955
PubChem 79492
ChemSpider 71805.0