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January 28, 2026
C5H8N2O
Datos Químicos de C5H8N2O
ID
16927
Molecular Scaffold
daeH@LxDifrZnijjQHT@
Molecular Formula
C5H8N2O
Elemental Composition %
C: 31.25%
H: 50%
O: 6.25%
N: 12.5%
Weight
112.132
Programa de Cálculo
G16
SMILES
N=C1O[C@H]2CN[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O/c6-5-4-1-3(8-5)2-7-4/h3-4,6-7H,1-2H2/t3-,4+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GEGZPOAOHMOOQV-DMTCNVIQSA-N