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January 28, 2026
C6H4N2O
Datos Químicos de C6H4N2O
ID
43563
Molecular Scaffold
gKQ@@dsbuP@
Molecular Formula
C6H4N2O
Elemental Composition %
C: 46.1538461538462%
H: 30.7692307692308%
O: 7.69230769230769%
N: 15.3846153846154%
Weight
120.111
Programa de Cálculo
G16
SMILES
N#C[C@H](CC1=O)[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H4N2O/c7-2-4-1-6(9)5(4)3-8/h4-5H,1H2/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ATDHBNAICXIRGQ-RFZPGFLSSA-N