Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T5968T6KIM
EPA CompTox DTXSID2068925

Structure

InChI Key CIBYYNKTGAUUAG-UHFFFAOYSA-N
Smiles Cc1cc(C)c(N2N=C(N)CC2=O)c(Cl)c1
InChI
InChI=1S/C11H12ClN3O/c1-6-3-7(2)11(8(12)4-6)15-10(16)5-9(13)14-15/h3-4H,5H2,1-2H3,(H2,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12Cl1N3O1
Molecular Weight 237.07
AlogP 2.18
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 56.19
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 54241-45-1
NORMAN SUSDAT
FDA SRS T5968T6KIM
PubChem 104711
ChemSpider 94531.0