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Home > Aldehydes > 123953-16-2
123953-16-2 | 1,2,5-Oxadiazole-3-carboxaldehyde, 4-methyl-, 5-oxide
CAS No: 123953-16-2 Catalog No: AG000LA1 MDL No:
Product Description
Catalog Number:
AG000LA1
Chemical Name:
1,2,5-Oxadiazole-3-carboxaldehyde, 4-methyl-, 5-oxide
CAS Number:
123953-16-2
Molecular Formula:
C4H4N2O3
Molecular Weight:
128.0862
IUPAC Name:
4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbaldehyde
InChI:
InChI=1S/C4H4N2O3/c1-3-4(2-7)5-9-6(3)8/h2H,1H3
InChI Key:
NWCBRLJSOBUXND-UHFFFAOYSA-N
SMILES:
O=Cc1no[n+](c1C)[O-]
Properties
Complexity:
118
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
128.022g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
128.087g/mol
Monoisotopic Mass:
128.022g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
68.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
Literature
| Title | Journal |
|---|---|
| Massive screening yields novel and selective Trypanosoma cruzi triosephosphate isomerase dimer-interface-irreversible inhibitors with anti-trypanosomal activity. | European journal of medicinal chemistry 20101201 |
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