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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
38017
Molecular Scaffold
diMH@LxDie]Bij{ajjjjjHdiMNPOxRLq@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
C1N2C3[C@]4O[C@@H]3[C@@H]2[C@@H]1[N]4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2O/c1-2-3-5-4(8(1)3)6(7-2)9-5/h2-8H,1H2/t2-,3-,4?,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CIZZFOXCZCQQEM-CWWYDYSWSA-N