Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1069322

Structure

InChI Key BDXBNMODQSESLA-UHFFFAOYSA-N
Smiles CN1C(=O)/C(=NNc2cc(OS(=O)(=O)c3ccccc3)ccc2)/C(=C(C#N)C1=O)C
InChI
InChI=1S/C20H16N4O5S/c1-13-17(12-21)19(25)24(2)20(26)18(13)23-22-14-7-6-8-15(11-14)29-30(27,28)16-9-4-3-5-10-16/h3-11,22H,1-2H3/b23-18-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H16N4O5S1
Molecular Weight 424.08
AlogP 2.06
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 128.93
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 59312-61-7
NORMAN SUSDAT
ChemSpider 7850624.0