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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
23500
Molecular Scaffold
daUH@FxDieTKJkjjZhhRHiT@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
O/N=C1[C@H]2O[C@H]3[C@@H]1N[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c8-7-2-1-4-3(6-1)5(2)9-4/h1,3-6,8H/b7-2-/t1-,3+,4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YPGOFNHIQYKICJ-ZPOMJMMUSA-N