Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L84ARF3DHA
EPA CompTox DTXSID80232741

Structure

InChI Key CKWUTWFZMPGKGM-UHFFFAOYSA-N
Smiles COC(=O)c1cncn1c1ccccc1
InChI
InChI=1S/C11H10N2O2/c1-15-11(14)10-7-12-8-13(10)9-5-3-2-4-6-9/h2-8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10N2O2
Molecular Weight 202.07
AlogP 1.66
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 44.12
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 83846-62-2
NORMAN SUSDAT
FDA SRS L84ARF3DHA
PubChem 97021
ChemSpider 87588.0