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January 28, 2026
C5H8N2O
Datos Químicos de C5H8N2O
ID
8568
Molecular Scaffold
daeH@DhDfUjZnZjjPeT@
Molecular Formula
C5H8N2O
Elemental Composition %
C: 31.25%
H: 50%
O: 6.25%
N: 12.5%
Weight
112.132
Programa de Cálculo
G16
SMILES
O=C1N[C@H](C2)CN2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O/c8-5-3-7-1-4(2-7)6-5/h4H,1-3H2,(H,6,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OWDVUFQQJQPGTK-UHFFFAOYSA-N