Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DFZ9452WV2
EPA CompTox DTXSID70183591

Structure

InChI Key RDRNLYCDZBVQKZ-UHFFFAOYSA-N
Smiles Nc1nc(nc(N)n1)c1c(Cl)cccc1
InChI
InChI=1S/C9H8ClN5/c10-6-4-2-1-3-5(6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl1N5
Molecular Weight 221.05
AlogP 1.02
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 92.17
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 29366-77-6
NORMAN SUSDAT
FDA SRS DFZ9452WV2
PubChem 97399
ChemSpider 87913.0