Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10211201

Structure

InChI Key SMOQAHWTDRWXHM-BUHFOSPRSA-N
Smiles CN(C)c1ccc(cc1)N=Nc1ncc(s1)[N+](=O)[O-]
InChI
InChI=1S/C11H11N5O2S/c1-15(2)9-5-3-8(4-6-9)13-14-11-12-7-10(19-11)16(17)18/h3-7H,1-2H3/b14-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N5O2S1
Molecular Weight 277.06
AlogP 3.53
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 83.99
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 62143-25-3
NORMAN SUSDAT
ChemSpider 2285079.0