Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80987325

Structure

InChI Key YTUDQPCUGVTOBD-UHFFFAOYSA-N
Smiles O=S(=O)(C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2)CC(N(C)C)C
InChI
InChI=1/C20H24ClN3O2S/c1-15(23(2)3)14-27(25,26)19-10-8-18(9-11-19)24-13-12-20(22-24)16-4-6-17(21)7-5-16/h4-11,15H,12-14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24ClN3O2S
Molecular Weight 405.13
AlogP 3.68
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 52.98
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 67936-16-7
NORMAN SUSDAT
PubChem 163444