Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ACZ6L64B41
EPA CompTox DTXSID50171370

Structure

InChI Key SSLKKMZJCJBOML-UHFFFAOYSA-N
Smiles CCN(CC)C(=O)CSc1ccc(Cl)nn1
InChI
InChI=1S/C10H14ClN3OS/c1-3-14(4-2)10(15)7-16-9-6-5-8(11)12-13-9/h5-6H,3-4,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14Cl1N3O1S1
Molecular Weight 259.05
AlogP 2.09
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 46.09
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1830-32-6
NORMAN SUSDAT
FDA SRS ACZ6L64B41
PubChem 71105
ChemSpider 64258.0