Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9072448

Structure

InChI Key BHRQWCUSOZOVOG-UHFFFAOYSA-N
Smiles CC(=O)c1nccc(C)n1
InChI
InChI=1S/C7H8N2O/c1-5-3-4-8-7(9-5)6(2)10/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N2O1
Molecular Weight 136.06
AlogP 0.99
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 42.85
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 71850-85-6
NORMAN SUSDAT
PubChem 172923
ChemSpider 151014.0