Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6BB6FW9T8J
EPA CompTox DTXSID40180916

Structure

InChI Key FEJCIXJKPISCJV-UHFFFAOYSA-N
Smiles C1CNCc2cc3ccccc3n2C1
InChI
InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N2
Molecular Weight 186.12
AlogP 2.13
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 16.96
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 26304-61-0
NORMAN SUSDAT
FDA SRS 6BB6FW9T8J