Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90866117

Structure

InChI Key FUUXOEKDNNWZTR-UHFFFAOYSA-N
Smiles O=C1C2=NC=CN=C2C(O)N1C3=NC=C(Cl)C=C3
InChI
InChI=1/C11H7ClN4O2/c12-6-1-2-7(15-5-6)16-10(17)8-9(11(16)18)14-4-3-13-8/h1-5,10,17H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H7ClN4O2
Molecular Weight 262.03
AlogP 1.18
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 79.21
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 43200-81-3
NORMAN SUSDAT
PubChem 6451972