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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
37699
Molecular Scaffold
diMH@LDDiZTnkjEaijjjiDRj]AP@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
C1N2[C@@H]3[C@@]11OC=N[C@@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N2O/c1-6-4-3(7-2-9-6)5(6)8(1)4/h2-5,8H,1H2/t3-,4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FADMKJYJSMDJCX-KAZBKCHUSA-N