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

Structure

InChI Key DMGLUMYOLOAXJY-UHFFFAOYSA-N
Smiles ClC=1C=CC(O)=C(C1)C2=NNC=C2
InChI
InChI=1/C9H7ClN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7ClN2O
Molecular Weight 194.02
AlogP 2.44
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 48.91
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 18704-67-1
NORMAN SUSDAT
PubChem 87756