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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
123713
Molecular Scaffold
diuH@FDDiewJInFjjjbYJPOxSLk@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
C1N2N=C[C@@]3[C@@]2[C@@H]1OC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c1-4-3-9-5-2-8(7-1)6(4)5/h1,4-6H,2-3H2/t4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DGIWKAHNEQCZRB-JKUQZMGJSA-N