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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
39539
Molecular Scaffold
divH@LAJVupbkaijjgDQJh@
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
C1C=C[C@@H]2[C@@]11N=CO[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-2-5-6-7(5,3-1)8-4-9-6/h1-2,4-6H,3H2/t5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZXJWKANLVKPDOV-DSYKOEDSSA-N