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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
123663
Molecular Scaffold
diuH@HXDiU[B[nFejjdi`@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
C1[C@H]2Nc3conc3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c1-3-4(1)7-5-2-9-8-6(3)5/h2-4,7H,1H2/t3-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KYBKNSJTVVSSNE-IUYQGCFVSA-N