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

Structure

InChI Key GNZHVEIGGFMLSP-NASUQTAISA-N
Smiles Clc1ccc(c(Cl)c1)[C@@]2(Cn3ccnc3)OCC(COc4ccc(cc4)c5ccccc5)O2
InChI
InChI=1S/C26H22Cl2N2O3/c27-21-8-11-24(25(28)14-21)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19/h1-14,18,23H,15-17H2/t23?,26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H22Cl2N2O3
Molecular Weight 480.1
AlogP 6.2
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 45.51
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 59831-63-9
NORMAN SUSDAT