Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0RAV2AQL8R
EPA CompTox DTXSID0061531

Structure

InChI Key JAWZAONCXMJLFT-UHFFFAOYSA-N
Smiles CCCc1ccncc1
InChI
InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1
Molecular Weight 121.09
AlogP 2.03
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.89
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1122-81-2
NORMAN SUSDAT
FDA SRS 0RAV2AQL8R
PubChem 70738
ChemSpider 63903.0