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January 28, 2026
C5H4N2O2
Datos Químicos de C5H4N2O2
ID
77790
Molecular Scaffold
gGp`@dfWDujjf`@
Molecular Formula
C5H4N2O2
Elemental Composition %
C: 38.4615384615385%
H: 30.7692307692308%
O: 15.3846153846154%
N: 15.3846153846154%
Weight
124.099
Programa de Cálculo
G16
SMILES
N[C@@H]([C@@H]12)[C@]2(C#N)OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N2O2/c6-1-5-2(3(5)7)4(8)9-5/h2-3H,7H2/t2-,3-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WFGOYAKKBCDIBZ-PAKKCRSFSA-N