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January 28, 2026
C4H6N2O2
Datos Químicos de C4H6N2O2
ID
10679
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@]1(C=O)NC1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N2O2/c5-3(8)4(2-7)1-6-4/h2,6H,1H2,(H2,5,8)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BRXMMPKPHLWLRI-BYPYZUCNSA-N