Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TUX2DXO6PF
EPA CompTox DTXSID70183793

Structure

InChI Key ABJVUPUJUGBUMM-UHFFFAOYSA-N
Smiles CCCCCc1ccncc1
InChI
InChI=1S/C10H15N/c1-2-3-4-5-10-6-8-11-9-7-10/h6-9H,2-5H2,1H3

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 2961-50-4
NORMAN SUSDAT
FDA SRS TUX2DXO6PF
PubChem 72918
ChemSpider 65750.0