Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40234645

Structure

InChI Key HMHAYTIOPQKQJG-UHFFFAOYSA-N
Smiles Cc1c(N)cccc1Cc1ccc(N)cc1
InChI
InChI=1S/C14H16N2/c1-10-12(3-2-4-14(10)16)9-11-5-7-13(15)8-6-11/h2-8H,9,15-16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16N2
Molecular Weight 212.13
AlogP 2.75
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 52.04
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 85423-08-1
NORMAN SUSDAT
PubChem 3020726
ChemSpider 2287541.0