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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
42563
Molecular Scaffold
diNH@FAIfVrbZfxVjjjbRYJSH@
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
O=C1[C@H]2C3(CC3)N3[C@@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-6-3-4-5(6)8(4)7(3)1-2-7/h3-5,8H,1-2H2/t3-,4+,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IFVQFMPRQIHJKA-LMVFSUKVSA-N