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

Structure

InChI Key QQTHNMBPRSXIHX-UHFFFAOYSA-N
Smiles O=C(OCC)C(=NOC)C(=O)CCl
InChI
InChI=1/C7H10ClNO4/c1-3-13-7(11)6(9-12-2)5(10)4-8/h3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10ClNO4
Molecular Weight 207.03
AlogP 0.36
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 64.96
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 64485-87-6
NORMAN SUSDAT
PubChem 3017525