Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50927213

Structure

InChI Key JRGFAORRKSDLLX-UHFFFAOYSA-N
Smiles O=C1NCCCCC1NCC=2C=CC=CC2
InChI
InChI=1/C13H18N2O/c16-13-12(8-4-5-9-14-13)15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10H2,(H,14,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18N2O
Molecular Weight 218.14
AlogP 2.29
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 44.62
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 13147-86-9
NORMAN SUSDAT
PubChem 114468