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

Structure

InChI Key YNNUSGIPVFPVBX-NHCUHLMSSA-N
Smiles CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3.OC(=O)C=CC(O)=O;OC(=O)C=CC(O)=O.CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1;CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
InChI
InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26Cl1N1O1
Molecular Weight 343.17
AlogP 5.1
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 12.47
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 14976-57-9
NORMAN SUSDAT