Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KQY2J46UC9
EPA CompTox DTXSID70185318

Structure

InChI Key VDVSMECTBFVDFQ-UHFFFAOYSA-N
Smiles CC(C)(C)c1nn(c(=O)o1)c1c(Cl)cc(N)cc1
InChI
InChI=1S/C12H14ClN3O2/c1-12(2,3)10-15-16(11(17)18-10)9-5-4-7(14)6-8(9)13/h4-6H,14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14Cl1N3O2
Molecular Weight 267.08
AlogP 2.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 74.05
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 31399-84-5
NORMAN SUSDAT
FDA SRS KQY2J46UC9
PubChem 11970462
ChemSpider 10143845.0