Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 549TIC7B4R
EPA CompTox DTXSID50867706

Structure

InChI Key YSWVLPFCGJOQQA-UHFFFAOYSA-N
Smiles O=S(=O)(NCC1N(CC)CCC1)C=2C=C(Cl)C(N)=CC2OC
InChI
InChI=1/C14H22ClN3O3S/c1-3-18-6-4-5-10(18)9-17-22(19,20)14-7-11(15)12(16)8-13(14)21-2/h7-8,10,17H,3-6,9,16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22ClN3O3S
Molecular Weight 347.11
AlogP 1.69
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 84.66
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 68677-06-5
NORMAN SUSDAT
FDA SRS 549TIC7B4R
PubChem 68881