Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID401005392

Structure

InChI Key BCPAKTYJFVPOQQ-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2SN1CN(CCO)CCCC
InChI
InChI=1/C14H20N2O2S/c1-2-3-8-15(9-10-17)11-16-14(18)12-6-4-5-7-13(12)19-16/h4-7,17H,2-3,8-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20N2O2S
Molecular Weight 280.12
AlogP 2.11
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 45.47
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 85030-11-1
NORMAN SUSDAT
PubChem 16205559