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

Structure

InChI Key AVANVRBQOCVTLV-UHFFFAOYSA-N
Smiles CC(Cc1ccccc1)[NH+](C)Cc2occc2.[O-]S(=O)(=O)NC3CCCCC3
InChI
InChI=1/C15H19NO.C6H13NO3S/c1-13(11-14-7-4-3-5-8-14)16(2)12-15-9-6-10-17-15;8-11(9,10)7-6-4-2-1-3-5-6/h3-10,13H,11-12H2,1-2H3;6-7H,1-5H2,(H,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H32N2O4S
Molecular Weight 408.21
AlogP 4.05
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 82.78
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 3776-92-9
NORMAN SUSDAT