Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80243110

Structure

InChI Key WSQMDTRLPZJJGY-UHFFFAOYSA-N
Smiles O=C=NC1=CC=C(C(Cl)=C1)N2N=C(OC2=O)C(C)(C)C
InChI
InChI=1/C13H12ClN3O3/c1-13(2,3)11-16-17(12(19)20-11)10-5-4-8(15-7-18)6-9(10)14/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12ClN3O3
Molecular Weight 293.06
AlogP 2.74
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 77.46
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 97659-35-3
NORMAN SUSDAT
PubChem 107636