Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IL8V02163I
EPA CompTox DTXSID20192855

Structure

InChI Key YSHMQTRICHYLGF-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccncc1
InChI
InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1
Molecular Weight 135.1
AlogP 2.38
Hydrogen Bond Acceptor 1.0
Polar Surface Area 12.89
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 3978-81-2
NORMAN SUSDAT
FDA SRS IL8V02163I
PubChem 19878
ChemSpider 18724.0