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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
47637
Molecular Scaffold
difD@DBdfV_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
O=C(C=CCCN1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-5-3-1-2-4-7-6(5)9/h1,3H,2,4H2,(H,7,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KXIVLUUNDICZPH-UHFFFAOYSA-N