Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10194040

Structure

InChI Key RCYCYRNOSOZWAZ-UHFFFAOYSA-N
Smiles Cc1cc2nc(C)c(CCO)c(=O)n2cc1
InChI
InChI=1S/C12H14N2O2/c1-8-3-5-14-11(7-8)13-9(2)10(4-6-15)12(14)16/h3,5,7,15H,4,6H2,1-2H3

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 41078-68-6
NORMAN SUSDAT
PubChem 6451680
ChemSpider 4954138.0