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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
49080
Molecular Scaffold
dnfH@FAJYhjIjjjlaXb`@
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=C[C@@]12[C@H]3N[C@@H]1[C@H]3OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-1-6-2-9-3-4(6)7-5(3)6/h1,3-5,7H,2H2/t3-,4-,5+,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GRJVAZQWGVZWIU-RJYLNQFNSA-N