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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
69622
Molecular Scaffold
dfDH@@ReXSBJjjjQEd@
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@]1([C@@H]2C3)O[C@H]1[C@]23C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-6-4-2-7(4,3-8)5(6)9-6/h4-5H,2H2,1H3/t4-,5+,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RSMYSAMGOHYVCV-XZBKPIIZSA-N