Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MPI4B0COZ7
EPA CompTox DTXSID20869338

Structure

InChI Key CILDGVODBJAMGO-UHFFFAOYSA-N
Smiles CC(n1ccnc1C)c2ccccc2
InChI
InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N2
Molecular Weight 186.12
AlogP 2.8
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 17.82
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 99500-54-6
NORMAN SUSDAT
FDA SRS MPI4B0COZ7