Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7EXD3TBU3Z
EPA CompTox DTXSID0060727

Structure

InChI Key XCTQPMCULSZKLT-UHFFFAOYSA-N
Smiles O=C(CC#N)Nc1ccccc1
InChI
InChI=1S/C9H8N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8N2O1
Molecular Weight 160.06
AlogP 2.19
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 56.38
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 621-03-4
NORMAN SUSDAT
FDA SRS 7EXD3TBU3Z
PubChem 69296
ChemSpider 62507.0