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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
33673
Molecular Scaffold
dndH@@RfWJIjZjjkHUQh@
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@]12[C@H]3OC[C@@H]1[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-3-7-4-1-6(7)9-2-5(4)7/h4-6H,1-2H2/t4-,5+,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UTTLZGROKRASGN-VZFHVOOUSA-N