Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EJJ21NA7VI
EPA CompTox DTXSID10870832

Structure

InChI Key SXZIXHOMFPUIRK-UHFFFAOYSA-N
Smiles N=C(c1ccccc1)c1ccccc1
InChI
InChI=1S/C13H11N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11N1
Molecular Weight 181.09
AlogP 3.1
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.85
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1013-88-3
NORMAN SUSDAT
FDA SRS EJJ21NA7VI
PubChem 136809
ChemSpider 120561.0