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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
123555
Molecular Scaffold
divH@HAJVupf{aiZjiFWP@
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@H]1C2)[C@@H]1c1c2onc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-4-2-7-6(5(1)4)3-8-9-7/h3-5H,1-2H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WVAUXOFRYZIYIE-CRCLSJGQSA-N