Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7I8G7Q77YM
EPA CompTox DTXSID9060231

Structure

InChI Key QSNMFWFDOFQASV-UHFFFAOYSA-N
Smiles CCCCc1cccnc1
InChI
InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1
Molecular Weight 135.1
AlogP 2.42
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 12.89
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 539-32-2
NORMAN SUSDAT
FDA SRS 7I8G7Q77YM
PubChem 10874
ChemSpider 10414.0