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

Structure

InChI Key WZFWZOMDWASODS-UHFFFAOYSA-N
Smiles O=C(OCC)C(=NO)C(=O)CCl
InChI
InChI=1/C6H8ClNO4/c1-2-12-6(10)5(8-11)4(9)3-7/h11H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8ClNO4
Molecular Weight 193.01
AlogP 0.19
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 75.96
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 50382-11-1
NORMAN SUSDAT