Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 347CK3BPQ3
EPA CompTox DTXSID0059087

Structure

InChI Key LUJNPFWZXIGIPS-UHFFFAOYSA-N
Smiles Cc1cc(C[NH3+])c(C)cc1
InChI
InChI=1S/C9H13N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1
Molecular Weight 135.1
AlogP 1.76
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 93-48-1
NORMAN SUSDAT
FDA SRS 347CK3BPQ3
PubChem 66735
ChemSpider 60101.0