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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
23596
Molecular Scaffold
daUH@JxDiVXPf[jijhhRPhr@
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]2[C@@H]2N[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c8-7-3-1-2(6-1)4-5(3)9-4/h1-2,4-6,8H/t1-,2-,4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WMKDXBJJTGRLBG-WWJUQJEHSA-N