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

Structure

InChI Key UCUILAKBJKOVIQ-UHFFFAOYSA-N
Smiles COC(OC)C(C(=O)OC)c1ccccc1Oc1cc(Cl)ncn1
InChI
InChI=1S/C16H17ClN2O5/c1-21-15(20)14(16(22-2)23-3)10-6-4-5-7-11(10)24-13-8-12(17)18-9-19-13/h4-9,14,16H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17Cl1N2O5
Molecular Weight 352.08
AlogP 2.8
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 79.77
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 143230-42-6
NORMAN SUSDAT
PubChem 11013615
ChemSpider 9188800.0