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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
28368
Molecular Scaffold
gOx`FDdrm[Tl@@
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
CC1=CN=C(C)OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-4-3-7-5(2)9-6(4)8/h3H,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DKNUXHFEJRLOPC-UHFFFAOYSA-N