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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
37653
Molecular Scaffold
dinH@AAJYUSBZnX^FjjjjFHbrEJcKdJ@
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
O1[C@H]([C@@H]2[C@H]34)[C@@H]5[C@H]2N3[C@H]4[C@H]15
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-6-1-3-2(6)7(9)5-4(1)8(3)5/h1-8H/t1-,2-,3+,4-,5+,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YMYQCMBXBRABAS-WYLUYRSKSA-N