Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 24484LU3FJ
EPA CompTox DTXSID40176091

Structure

InChI Key FEYBPSKVORXMON-UHFFFAOYSA-N
Smiles c1cc(c(cc1NC(=O)N=C(N)N)Cl)C#N
InChI
InChI=1S/C9H8ClN5O/c10-7-3-6(2-1-5(7)4-11)14-9(16)15-8(12)13/h1-3H,(H5,12,13,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl1N5O1
Molecular Weight 237.04
AlogP 1.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 118.28
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 21702-93-2
NORMAN SUSDAT
FDA SRS 24484LU3FJ
PubChem 30760
ChemSpider 28539.0