Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2ZE8X9UTS8
EPA CompTox DTXSID0061612

Structure

InChI Key QKCKCXFWENOGER-UHFFFAOYSA-N
Smiles O=C1CN=C(O1)c1ccccc1
InChI
InChI=1S/C9H7NO2/c11-8-6-10-9(12-8)7-4-2-1-3-5-7/h1-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O2
Molecular Weight 161.05
AlogP 0.99
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 38.66
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1199-01-5
NORMAN SUSDAT
FDA SRS 2ZE8X9UTS8
PubChem 65073
ChemSpider 58583.0