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January 28, 2026
C6H4N2O
Datos Químicos de C6H4N2O
ID
130516
Molecular Scaffold
diUH@HXDiYTfxZZejDPOxQLY@
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
C1=CC=C2[N]C=NO[C@]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c1-2-5-6(3-1)9-8-4-7-5/h1-4,6H,(H,7,8)/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LRZQKDMWXLXTOY-LURJTMIESA-N