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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
35375
Molecular Scaffold
dnfH@FAJYtsJijjjbaILUP@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
N#C[C@H]1N[C@H]2[C@H]3O[C@@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c7-1-2-5-3-4(8-2)6(3)9-5/h2-6,8H/t2-,3-,4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LVBKLLUDTWNEMM-DGPNFKTASA-N