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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
69686
Molecular Scaffold
dfF@@@RiXqBJjjjpIDR@@
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]2C3)[C@@H]1[C@]23O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N2O/c7-2-3-5-6(9)1-4(6)8(3)5/h3-5,8-9H,1H2/t3-,4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AEMKENUMNRHDDU-ARQDHWQXSA-N