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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
37582
Molecular Scaffold
dinH@NAJYepjZnX^FjjjjFHbqEJcKhJ@
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([C@H]1[C@@H]2[C@H]11)[C@@H]3[C@@H]4N2[C@H]1[C@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-6-1-3-2-5(7(2)9)8(3)4(1)6/h1-8H/t1-,2-,3-,4+,5+,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
USWQAJBRYOBBST-XNMAGYNDSA-N