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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
131186
Molecular Scaffold
daeH@HpLdRafDwUUSPbABPbX
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
OC1=N[N]O[C@]1C1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O2/c8-5-4(3-1-2-3)9-7-6-5/h3-4,7H,1-2H2,(H,6,8)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HIQLISBTHRTTHT-BYPYZUCNSA-N