Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H79UAE6A72
EPA CompTox DTXSID3061552

Structure

InChI Key NBPGPQJFYXNFKN-UHFFFAOYSA-N
Smiles Cc1cc(ncc1)c1nccc(C)c1
InChI
InChI=1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N2
Molecular Weight 184.1
AlogP 2.76
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 25.78
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1134-35-6
NORMAN SUSDAT
FDA SRS H79UAE6A72
PubChem 14338
ChemSpider 13699.0