Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30227268

Structure

InChI Key YMAGPUHECDCODP-UHFFFAOYSA-N
Smiles [N-]=[N+]=NS(=O)(=O)c1ccc(cc1)N1C(=O)C=CC1=O
InChI
InChI=1S/C10H6N4O4S/c11-12-13-19(17,18)8-3-1-7(2-4-8)14-9(15)5-6-10(14)16/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H6N4O4S1
Molecular Weight 278.01
AlogP 1.12
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 120.28
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 76464-67-0
NORMAN SUSDAT
PubChem 5743648
ChemSpider 4675450.0