Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GRE0P19C3Z
EPA CompTox DTXSID5046069

Structure

InChI Key BHKPHCKISVSDGV-UHFFFAOYSA-N
Smiles O=C(Oc1cccc2cccnc12)c3ccccc3
InChI
InChI=1S/C16H11NO2/c18-16(13-6-2-1-3-7-13)19-14-10-4-8-12-9-5-11-17-15(12)14/h1-11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11N1O2
Molecular Weight 249.08
AlogP 3.45
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 39.19
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 86-75-9
NORMAN SUSDAT
FDA SRS GRE0P19C3Z
PubChem 6855
ChemSpider 6594.0