Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30346584

Structure

InChI Key HAKJEHJYRKVCIU-UHFFFAOYSA-N
Smiles Nc1c(Cl)cnn(-c2ccccc2)c1=O
InChI
InChI=1S/C10H8ClN3O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8Cl1N3O1
Molecular Weight 221.04
AlogP 1.47
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 60.91
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 162354-96-3
NORMAN SUSDAT
PubChem 613445
ChemSpider 533236.0