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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
39741
Molecular Scaffold
diMH@JXDin^DJj{ajjjjjIdIUNPOxSLY@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
C1O[C@@]11[C@]2N3[C@@H]1[C@H]3C[N]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2O/c1-3-4-6(2-9-6)5(7-1)8(3)4/h3-5,7-8H,1-2H2/t3-,4+,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DHUASDXNEZIKOQ-JGWLITMVSA-N