Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7JG7NP41LF
EPA CompTox DTXSID70171130

Structure

InChI Key MRWLZECVHMHMGI-UHFFFAOYSA-N
Smiles CCC1=CN=C(C(=N1)CC)C;CCc1cnc(C)c(CC)n1
InChI
InChI=1S/C9H14N2/c1-4-8-6-10-7(3)9(5-2)11-8/h6H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14N2
Molecular Weight 150.12
AlogP 1.91
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 25.78
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 18138-05-1
NORMAN SUSDAT
FDA SRS 7JG7NP41LF