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January 28, 2026
C4H6N2O2
Datos Químicos de C4H6N2O2
ID
13756
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C4H6N2O2
Elemental Composition %
C: 28.5714285714286%
H: 42.8571428571429%
O: 14.2857142857143%
N: 14.2857142857143%
Weight
114.104
Programa de Cálculo
G16
SMILES
NC([C@H]1N[C@H]1C=O)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N2O2/c5-4(8)3-2(1-7)6-3/h1-3,6H,(H2,5,8)/t2-,3+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VYRJEPQTBVUICV-GBXIJSLDSA-N