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January 28, 2026
C6H4N2O
Datos Químicos de C6H4N2O
ID
130469
Molecular Scaffold
diUH@HDDiUTjxZZZfJPOxQLk@
Molecular Formula
C6H4N2O
Elemental Composition %
C: 46.1538461538462%
H: 30.7692307692308%
O: 7.69230769230769%
N: 15.3846153846154%
Weight
120.111
Programa de Cálculo
G16
SMILES
[CH]1ON=C[C@]2C1=CN=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5N2O/c1-5-3-8-9-4-6(5)2-7-1/h1-5H/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JGPGYSLDRRXCHD-YFKPBYRVSA-N