Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60385022

Structure

InChI Key FVQVKYBLTAVZLW-UHFFFAOYSA-N
Smiles COC(=O)CC1=C(N=NN1C2=CC=C(C=C2)Cl)C(=O)OC
InChI
InChI=1S/C13H12ClN3O4/c1-20-11(18)7-10-12(13(19)21-2)15-16-17(10)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12Cl1N3O4
Molecular Weight 309.05
AlogP 1.42
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 83.31
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 114462-77-0
NORMAN SUSDAT
PubChem 2825088
ChemSpider 2103262.0