Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50176764

Structure

InChI Key VSFYTPXXMLJNAU-UHFFFAOYSA-N
Smiles COC(=O)c1cccc(C)c1N
InChI
InChI=1S/C9H11NO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1O2
Molecular Weight 165.08
AlogP 1.36
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 52.32
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 22223-49-0
NORMAN SUSDAT
PubChem 2763406
ChemSpider 2044093.0