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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
73995
Molecular Scaffold
daVH@NAIfTjifyjjjIDTiL`_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@@]([C@]1N[C@H]2[C@@H]3[C@@H]12)C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-5-3-4(7(2)9)6(3)8-5/h2-6,8H,1H3/t2-,3-,4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VWMLQZCOMVRZAZ-GKFJPSPNSA-N