Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID801004291

Structure

InChI Key BSADNVUPCPLKGY-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2SN1CN(CCO)C3CCCCC3
InChI
InChI=1/C16H22N2O2S/c19-11-10-17(13-6-2-1-3-7-13)12-18-16(20)14-8-4-5-9-15(14)21-18/h4-5,8-9,13,19H,1-3,6-7,10-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22N2O2S
Molecular Weight 306.14
AlogP 2.65
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 45.47
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 84012-53-3
NORMAN SUSDAT
PubChem 16205434