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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
44004
Molecular Scaffold
divD@AADfUdjkfEjjjdIT`@
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(C1)O[C@]2(C3)[C@@]13NC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-4-1-5-2-6(5,9-4)3-7-5/h7H,1-3H2/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SERUBXZLHUYITI-RITPCOANSA-N