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

Structure

InChI Key UEELVIXXTBPOCF-KSSFIOAISA-N
Smiles [Cl-].C[C@H](NCCC(=O)C1CCCCC1)[C@H](O)c2ccccc2.[H+];C[C@H](NCCC(=O)C1CCCCC1)[C@H](O)c2ccccc2
InChI
InChI=1S/C18H27NO2/c1-14(18(21)16-10-6-3-7-11-16)19-13-12-17(20)15-8-4-2-5-9-15/h3,6-7,10-11,14-15,18-19,21H,2,4-5,8-9,12-13H2,1H3/t14-,18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H27N1O2
Molecular Weight 289.2
AlogP 3.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 49.33
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 72913-80-5
NORMAN SUSDAT