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

Structure

InChI Key MLUILGIMZAVBDU-UHFFFAOYSA-N
Smiles CCN(CC)CCN(CC)CC(=O)Nc1ccccc1Cl
InChI
InChI=1S/C16H26ClN3O/c1-4-19(5-2)11-12-20(6-3)13-16(21)18-15-10-8-7-9-14(15)17/h7-10H,4-6,11-13H2,1-3H3,(H,18,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26Cl1N3O1
Molecular Weight 311.18
AlogP 3.59
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 39.07
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 5626-25-5
NORMAN SUSDAT