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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
24226
Molecular Scaffold
diuH@JXDie_J[nFfZjdY]@@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
C([C@H]1C2)N1c1c2ocn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N2O/c1-4-2-8(4)6-5(1)9-3-7-6/h3-4,8H,1-2H2/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NUIAQOFDFYTPMK-SCSAIBSYSA-N