Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20206345

Structure

InChI Key IFFICPQMTHKYEI-UHFFFAOYSA-N
Smiles CNn1cc(c2c1cccc2)c1ccccc1
InChI
InChI=1S/C15H14N2/c1-16-17-11-14(12-7-3-2-4-8-12)13-9-5-6-10-15(13)17/h2-11,16H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14N2
Molecular Weight 222.12
AlogP 3.48
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 16.96
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 57647-15-1
NORMAN SUSDAT
PubChem 93747
ChemSpider 84619.0