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16206-25-0 | [1,2,5]Oxadiazolo[3,4-d]pyrimidine-5,7(3H,6H)-dione, 1-oxide
CAS No: 16206-25-0 Catalog No: AG001SOU MDL No:
Product Description
Catalog Number:
AG001SOU
Chemical Name:
[1,2,5]Oxadiazolo[3,4-d]pyrimidine-5,7(3H,6H)-dione, 1-oxide
CAS Number:
16206-25-0
Molecular Formula:
C4H2N4O4
Molecular Weight:
170.0831
IUPAC Name:
1-oxido-4H-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione
InChI:
InChI=1S/C4H2N4O4/c9-3-1-2(5-4(10)6-3)7-12-8(1)11/h(H2,5,6,7,9,10)
InChI Key:
IGSWJGYEUMRRKL-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)c2c(n1)[nH]o[n+]2[O-]
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.008g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
170.084g/mol
Monoisotopic Mass:
170.008g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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