Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VP9115827H
EPA CompTox DTXSID40546452

Structure

InChI Key VNGYTYNUZHDMPP-UHFFFAOYSA-N
Smiles NC1CCCC1c2ccccc2
InChI
InChI=1S/C11H15N/c12-11-8-4-7-10(11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1
Molecular Weight 161.12
AlogP 2.28
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 15301-54-9
NORMAN SUSDAT
FDA SRS VP9115827H