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January 28, 2026
C5H3N3O
Datos Químicos de C5H3N3O
ID
42521
Molecular Scaffold
gKY@BDfVj@@
Molecular Formula
C5H3N3O
Elemental Composition %
C: 41.6666666666667%
H: 25%
O: 8.33333333333333%
N: 25%
Weight
121.099
Programa de Cálculo
G16
SMILES
N#C[C@@H](C1=O)N[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H3N3O/c6-1-3-5(9)4(2-7)8-3/h3-4,8H/t3-,4+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TYSWPMWXXYUMSS-ZXZARUISSA-N