Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70233989

Structure

InChI Key LKDLUQYXKRFMNW-UHFFFAOYSA-N
Smiles Cc1cn2c(=O)c(CCO)c(C)nc2cc1
InChI
InChI=1S/C12H14N2O2/c1-8-3-4-11-13-9(2)10(5-6-15)12(16)14(11)7-8/h3-4,7,15H,5-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N2O2
Molecular Weight 218.11
AlogP 0.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 54.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 84946-18-9
NORMAN SUSDAT
PubChem 16640736
ChemSpider 12286620.0