Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RL7X3EV8AA
EPA CompTox DTXSID10211908

Structure

InChI Key KXYNLLGPBDUAHW-UHFFFAOYSA-N
Smiles OCc1c2ccccc2ncc1
InChI
InChI=1S/C10H9NO/c12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-6,12H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9N1O1
Molecular Weight 159.07
AlogP 1.73
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 33.12
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6281-32-9
NORMAN SUSDAT
FDA SRS RL7X3EV8AA
PubChem 80479
ChemSpider 18809.0