Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 48J9EGN9KE
EPA CompTox DTXSID10216594

Structure

InChI Key QWGMPWRVGQLNHK-UHFFFAOYSA-N
Smiles COc1cc2nc(C)c(C)nc2cc1
InChI
InChI=1S/C11H12N2O/c1-7-8(2)13-11-6-9(14-3)4-5-10(11)12-7/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2O1
Molecular Weight 188.09
AlogP 2.26
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 35.01
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 6637-22-5
NORMAN SUSDAT
FDA SRS 48J9EGN9KE
PubChem 81137
ChemSpider 73203.0