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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
27239
Molecular Scaffold
daeH@LHDigRinijjbdC~DSJp
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
N=C(N1[C@]2CC1)O[C@@]2O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O2/c6-5-7-2-1-3(7)4(8)9-5/h3-4,6,8H,1-2H2/t3-,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IQIXVNOHASYISP-IMJSIDKUSA-N