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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
44331
Molecular Scaffold
diuH@DDDfYTf[nEjjjlJLn`OxRlE@
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(C[C@H]12)N3[C@@H]1[C@@H]2[N][CH]3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N2O/c9-4-1-3-5-6(3)8(4)2-7-5/h2-3,5-7H,1H2/t3-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KIXCIPSGDYMQDN-OTWZMJIISA-N