Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 16687500TQ
EPA CompTox DTXSID80165909

Structure

InChI Key UGRGZOJMYMJWLZ-UHFFFAOYSA-N
Smiles CCOc1cccc2cccnc12
InChI
InChI=1S/C11H11NO/c1-2-13-10-7-3-5-9-6-4-8-12-11(9)10/h3-8H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O1
Molecular Weight 173.08
AlogP 2.63
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 22.12
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1555-94-8
NORMAN SUSDAT
FDA SRS 16687500TQ
PubChem 73781
ChemSpider 66419.0