Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CN99HQ6DEL
EPA CompTox DTXSID50275882

Structure

InChI Key AEKLLKXWNJVXKT-ONEGZZNKSA-N
Smiles O=C(N)C=CC=1SC=CC1
InChI
InChI=1/C7H7NOS/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H2,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7NOS
Molecular Weight 153.02
AlogP 2.3
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 44.08
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 36650-39-2
NORMAN SUSDAT
FDA SRS CN99HQ6DEL
PubChem 5399085