Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30218131

Structure

InChI Key FIAXLIKXDPKHMU-OXQOHEQNSA-N
Smiles Clc1ccc(c(Cl)c1)[C@]1(Cn2cncn2)OC[C@@H](COC(=O)c2ccccc2)O1
InChI
InChI=1S/C20H17Cl2N3O4/c21-15-6-7-17(18(22)8-15)20(11-25-13-23-12-24-25)28-10-16(29-20)9-27-19(26)14-4-2-1-3-5-14/h1-8,12-13,16H,9-11H2/t16-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17Cl2N3O4
Molecular Weight 433.06
AlogP 3.71
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 75.47
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 67914-84-5
NORMAN SUSDAT
PubChem 6455639
ChemSpider 4957893.0