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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
123717
Molecular Scaffold
diVH@HAJVupnFeji@@
Molecular Formula
C7H7NO
Elemental Composition %
C: 43.75%
H: 43.75%
O: 6.25%
N: 6.25%
Weight
121.139
Programa de Cálculo
G16
SMILES
C(C=CC1)c2c1onc2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-2-4-7-6(3-1)5-8-9-7/h1-2,5H,3-4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RQZXMMKCQACIBM-UHFFFAOYSA-N