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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
24721
Molecular Scaffold
diuH@JDDinuBJnFjfjTaE@@
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@@H]2c3cncn3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c1-4-6-5(2-9-6)8(4)3-7-1/h1,3,5-6H,2H2/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VMHIADWVUIZJAA-PHDIDXHHSA-N