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January 28, 2026
C4H6N2O
Datos Químicos de C4H6N2O
ID
823
Molecular Scaffold
gGt@@Tf[TujjRU`@
Molecular Formula
C4H6N2O
Elemental Composition %
C: 30.7692307692308%
H: 46.1538461538462%
O: 7.69230769230769%
N: 15.3846153846154%
Weight
98.1046
Programa de Cálculo
G16
SMILES
O/N=C1/[C@@H]2N[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N2O/c7-6-3-1-2-4(3)5-2/h2,4-5,7H,1H2/t2-,4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IBLMSHUMSIUTTC-VVJJHMBFSA-N