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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
66909
Molecular Scaffold
daVH@NAIfTjifyjjjIHRjM@_pfXv@
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]2N[C@]([CH]3)[C@@H]12)C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c1-7-4(9)2-3-5(7)6(7)8-3/h2-3,5-6,8H,1H3/t3-,5+,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BHSRPBWTCRVRJU-UISOVIGQSA-N