Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E250UPO2RL
EPA CompTox DTXSID0027987

Structure

InChI Key ZMBSRNHDTFKMLI-UHFFFAOYSA-N
Smiles CCc1cccc(CC)c1N=C
InChI
InChI=1S/C11H15N/c1-4-9-7-6-8-10(5-2)11(9)12-3/h6-8H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1
Molecular Weight 161.12
AlogP 3.14
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 12.36
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 35203-08-8
NORMAN SUSDAT
FDA SRS E250UPO2RL