Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID101003985

Structure

InChI Key VRLUWZOUAURBSK-HIFRSBDPSA-N
Smiles O=C(OCC)N1CCC(NC(=O)C=2C=C(Cl)C(N)=CC2OC)C(OC)C1
InChI
InChI=1/C17H24ClN3O5/c1-4-26-17(23)21-6-5-13(15(9-21)25-3)20-16(22)10-7-11(18)12(19)8-14(10)24-2/h7-8,13,15H,4-6,9,19H2,1-3H3,(H,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H24ClN3O5
Molecular Weight 385.14
AlogP 2.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 106.61
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 83863-70-1
NORMAN SUSDAT
PubChem 10883546