Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 842MH423ND
EPA CompTox DTXSID6071322

Structure

InChI Key BPWATVQHGPVDSF-UHFFFAOYSA-N
Smiles Nc1cc(Cl)c(cc1)N=Nc1ccccc1
InChI
InChI=1S/C12H10ClN3/c13-11-8-9(14)6-7-12(11)16-15-10-4-2-1-3-5-10/h1-8H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10Cl1N3
Molecular Weight 231.06
AlogP 4.34
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 50.74
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68239-21-4
NORMAN SUSDAT
FDA SRS 842MH423ND
PubChem 109896
ChemSpider 98727.0