Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9R05QK9RP4
EPA CompTox DTXSID90185739

Structure

InChI Key FSOPPXYMWZOKRM-UHFFFAOYSA-N
Smiles COc1cccc2c1[nH]cc2
InChI
InChI=1S/C9H9NO/c1-11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O1
Molecular Weight 147.07
AlogP 2.18
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 25.02
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3189-22-8
NORMAN SUSDAT
FDA SRS 9R05QK9RP4
PubChem 76660
ChemSpider 69122.0