Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8070548

Structure

InChI Key DBZDIZIHYNYEMO-UHFFFAOYSA-N
Smiles COc1cc(N=Nc2ccc(cc2)S(=O)(=O)N(C)C)c(C)cc1N
InChI
InChI=1S/C16H20N4O3S/c1-11-9-14(17)16(23-4)10-15(11)19-18-12-5-7-13(8-6-12)24(21,22)20(2)3/h5-10H,17H2,1-4H3/b19-18-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20N4O3S1
Molecular Weight 348.13
AlogP 3.25
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 97.35
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 67674-24-2
NORMAN SUSDAT
PubChem 105524
ChemSpider 95159.0