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January 28, 2026
C5H4N2O
Datos Químicos de C5H4N2O
ID
5442
Molecular Scaffold
gKQ@@eKcRp@
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
Nc(occ1)c1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N2O/c6-3-4-1-2-8-5(4)7/h1-2H,7H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WCFLBCQUEZKJJD-UHFFFAOYSA-N