Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 420895MAOC

Structure

InChI Key DIKLCFJDIZFAOM-INIZCTEOSA-N
Smiles CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3cc(Br)cc4CCOc34
InChI
InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19Br1Cl1N1O2
Molecular Weight 407.03
AlogP 4.36
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 32.7
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 150490-85-0
NORMAN SUSDAT
FDA SRS 420895MAOC