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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
50604
Molecular Scaffold
gKX@@eKcUH@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
N#CC1=CCN[C@@H]1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c7-3-5-1-2-8-6(5)4-9/h1,4,6,8H,2H2/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CNPGOKPOWSVNTN-ZCFIWIBFSA-N