Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 76CMH3R7TM
EPA CompTox DTXSID2075134

Structure

InChI Key OTLLZASEKLGFMH-UHFFFAOYSA-N
Smiles O=C1N=C(C(=N1)c1ccccc1)c1ccccc1
InChI
InChI=1S/C15H10N2O/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10N2O1
Molecular Weight 234.08
AlogP 3.1
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 41.79
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 18054-62-1
NORMAN SUSDAT
FDA SRS 76CMH3R7TM
PubChem 73136
ChemSpider 65912.0