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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
47253
Molecular Scaffold
difD@J@dfY_aZff@@
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
N=C1OCC=CCC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-6-5(8)3-1-2-4-9-6/h1-2,7H,3-4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SHZVJFBLWMCXJW-UHFFFAOYSA-N