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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
62342
Molecular Scaffold
gGq@@dsXfmURRJ@
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@@]([C@H]1C2)([C@@H]1C2=O)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-7(3-8)4-2-5(9)6(4)7/h4,6H,2H2,1H3/t4-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VCZLKANPCYCBEX-JSKYLQRQSA-N