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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
49385
Molecular Scaffold
dnfH@FAJYTKJijjjbaHleH@
Molecular Formula
C6H7NO2
Elemental Composition %
C: 37.5%
H: 43.75%
O: 12.5%
N: 6.25%
Weight
125.127
Programa de Cálculo
G16
SMILES
O=CN1[C@@H]2[C@@H](C3)O[C@@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-2-7-5-3-1-4(9-3)6(5)7/h2-6H,1H2/t3-,4+,5+,6-,7?
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TVTXBMAXFOAZTB-OKHTVQBWSA-N