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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
47284
Molecular Scaffold
difD@J@TfUUnZZf@@
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(CNC1)C=CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-5-1-2-6(9)4-7-3-5/h1-2,7H,3-4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KSIUIGGNOIGJJV-UHFFFAOYSA-N