Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T0LI09751I
EPA CompTox DTXSID30184347

Structure

InChI Key VUGBOWJFXQYHBW-UHFFFAOYSA-N
Smiles CCCc1nccc(C)c1
InChI
InChI=1S/C9H13N/c1-3-4-9-7-8(2)5-6-10-9/h5-7H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1
Molecular Weight 135.1
AlogP 2.34
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.89
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 30256-45-2
NORMAN SUSDAT
FDA SRS T0LI09751I
PubChem 121661
ChemSpider 108554.0