Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1069952

Structure

InChI Key MLYDUQPPEMTRAU-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)N=Nc2nccn2
InChI
InChI=1/C9H7ClN4/c10-7-1-3-8(4-2-7)13-14-9-11-5-6-12-9/h1-6H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Weight 206.04
AlogP 3.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 53.4
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 63589-28-6
NORMAN SUSDAT
PubChem 113371