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January 28, 2026
C5H4N2O
Datos Químicos de C5H4N2O
ID
5658
Molecular Scaffold
daeH@LxDieRinifj`hC~DKFp
Molecular Formula
C5H4N2O
Elemental Composition %
C: 41.6666666666667%
H: 33.3333333333333%
O: 8.33333333333333%
N: 16.6666666666667%
Weight
108.1
Programa de Cálculo
G16
SMILES
[CH]1N=C2OC=C[C@]2N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5N2O/c1-2-8-5-4(1)6-3-7-5/h1-4,6H/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MDMBYCBBBRAFJI-BYPYZUCNSA-N