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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
44530
Molecular Scaffold
diuH@DxDfUTj[nEjjjbIUFWPG|IfU`
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
O=C([CH]1)N[C@@H]2[C@@]1N1[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c9-5-1-3-6(7-5)4-2-8(3)4/h1,3-4,6,8H,2H2,(H,7,9)/t3-,4+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OSVXOPXKQJSULO-IWGUZYHVSA-N