Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40242689

Structure

InChI Key MXMPHDJVYOMMTN-UHFFFAOYSA-N
Smiles CCc1cccc(C)c1NC(=O)CO
InChI
InChI=1S/C11H15NO2/c1-3-9-6-4-5-8(2)11(9)12-10(14)7-13/h4-6,13H,3,7H2,1-2H3,(H,12,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1O2
Molecular Weight 193.11
AlogP 2.14
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 52.82
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 97055-05-5
NORMAN SUSDAT
PubChem 178925
ChemSpider 155731.0