Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NC9488R41O
EPA CompTox DTXSID7061013

Structure

InChI Key FRGXNJWEDDQLFH-UHFFFAOYSA-N
Smiles CC(C)c1ccncc1
InChI
InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1
Molecular Weight 121.09
AlogP 2.21
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 12.89
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 696-30-0
NORMAN SUSDAT
FDA SRS NC9488R41O
PubChem 69674
ChemSpider 62875.0