N-BUTYL-N'-NITRO-N-NITROSOGUANIDINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M295Q93G7R
EPA CompTox DTXSID7020213

Structure

InChI Key FJNCPBNCTRDXFB-UHFFFAOYSA-N
Smiles CCCCN(N=O)/C(=N/[N+](=O)[O-])/N
InChI
InChI=1S/C5H11N5O3/c1-2-3-4-9(8-11)5(6)7-10(12)13/h2-4H2,1H3,(H2,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H11N5O3
Molecular Weight 189.09
AlogP 0.49
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 111.69
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 13010-08-7
NORMAN SUSDAT
FDA SRS M295Q93G7R
ChemSpider 23858.0
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