Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50193092

Structure

InChI Key BDSBSHZVSVKIHM-UHFFFAOYSA-N
Smiles Nc1cc(ccc1)c1ccncc1
InChI
InChI=1S/C11H10N2/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10N2
Molecular Weight 170.08
AlogP 2.33
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 38.91
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 40034-44-4
NORMAN SUSDAT
PubChem 459523
ChemSpider 404425.0