Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2XM63Y2756
EPA CompTox DTXSID30285686

Structure

InChI Key WPFPTAWUHHGUDQ-UHFFFAOYSA-N
Smiles CCCCCC1=CN=CC=C1;CCCCCc1cccnc1
InChI
InChI=1S/C10H15N/c1-2-3-4-6-10-7-5-8-11-9-10/h5,7-9H,2-4,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N1
Molecular Weight 149.12
AlogP 2.81
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 12.89
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1802-20-6
NORMAN SUSDAT
FDA SRS 2XM63Y2756