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January 28, 2026
C5H4N2O2
Datos Químicos de C5H4N2O2
ID
46439
Molecular Scaffold
dnFD@LAdigJjZfjhJ@@
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=C1OC[C@@]2(C#N)O[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N2O2/c6-1-5-2-8-4(7)3(5)9-5/h3,7H,2H2/t3-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TXGJGDAJZIKYDU-NQXXGFSBSA-N