Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VG5TWB4MMS
EPA CompTox DTXSID80236941

Structure

InChI Key ITLHXEGAYQFOHJ-UHFFFAOYSA-N
Smiles [N-]=[N+]=C(c1ccccc1)c1ccccc1
InChI
InChI=1S/C13H10N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10N2
Molecular Weight 194.08
AlogP 2.75
Number of Rotational Bond 2.0
Polar Surface Area 36.4
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 883-40-9
NORMAN SUSDAT
FDA SRS VG5TWB4MMS
PubChem 61230
ChemSpider 55172.0