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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
35178
Molecular Scaffold
dnfH@JAJ[dqBijjjlbHlP@
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@]11[C@H]2O[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c7-2-3-6(8-3)4-1-5(6)9-4/h3-5,8H,1H2/t3-,4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QSYDSAMEALKXKA-AZGQCCRYSA-N