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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
125155
Molecular Scaffold
daeD@HpFrQJFXS]RuUEH@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
Cc1c([C@@H]2OC2)onn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c1-3-5(4-2-8-4)9-7-6-3/h4H,2H2,1H3/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BGOJBAKZQHZAFO-SCSAIBSYSA-N