Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CXZ9P9SRB9
EPA CompTox DTXSID80185283

Structure

InChI Key RUBWDHXESZEALO-UHFFFAOYSA-N
Smiles COc1cc2c(cc1OC)c(CCN)c[nH]2
InChI
InChI=1S/C12H16N2O2/c1-15-11-5-9-8(3-4-13)7-14-10(9)6-12(11)16-2/h5-7,14H,3-4,13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N2O2
Molecular Weight 220.12
AlogP 1.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 60.27
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 31363-68-5
NORMAN SUSDAT
FDA SRS CXZ9P9SRB9
PubChem 907440
ChemSpider 793400.0