Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068477

Structure

InChI Key PDLZOTZLGNZOFS-UHFFFAOYSA-N
Smiles Nc1nc(C(=O)O)c(Cl)cn1
InChI
InChI=1S/C5H4ClN3O2/c6-2-1-8-5(7)9-3(2)4(10)11/h1H,(H,10,11)(H2,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4Cl1N3O2
Molecular Weight 173.0
AlogP 0.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 89.83
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 45867-11-6
NORMAN SUSDAT
PubChem 97412
ChemSpider 87923.0