Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0I63U704A6
EPA CompTox DTXSID10174584

Structure

InChI Key VCMUWBCBVPWJPS-UHFFFAOYSA-N
Smiles Cc1cncc(C)c1C
InChI
InChI=1S/C8H11N/c1-6-4-9-5-7(2)8(6)3/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1
Molecular Weight 121.09
AlogP 2.01
Hydrogen Bond Acceptor 1.0
Polar Surface Area 12.89
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 20579-43-5
NORMAN SUSDAT
FDA SRS 0I63U704A6
PubChem 88601
ChemSpider 79939.0