Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID401003091

Structure

InChI Key VRBLLGLKTUGCSG-UHFFFAOYSA-N
Smiles O=C(OC)CCC=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2
InChI
InChI=1/C20H22ClN3O3/c1-20(2,3)14-9-12(5-8-18(25)27-4)10-17(19(14)26)24-22-15-7-6-13(21)11-16(15)23-24/h6-7,9-11,26H,5,8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22ClN3O3
Molecular Weight 387.13
AlogP 4.18
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 77.24
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 83044-91-1
NORMAN SUSDAT
PubChem 3019140