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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
79554
Molecular Scaffold
dfFH@JAJUaLHjjjkDVHh@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
CN1[C@@H]2[C@@]3(C#N)O[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c1-8-3-4(8)6(2-7)5(3)9-6/h3-5H,1H3/t3-,4-,5-,6-,8?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UQPKHNWFIMZKGO-XMABDTGBSA-N