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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
35391
Molecular Scaffold
dndH@@RfWJJbZjjhhVHiT@
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
N#C[C@H]1O[C@@H]2[C@@H]3[C@H]1[C@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-2-5-6-3-1-4(6)7(3)9-5/h3-7H,1H2/t3-,4-,5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FBQFONVMSMPPLM-GKHCUFPYSA-N