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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
48873
Molecular Scaffold
dnf@@@RieLrbZjjg@RSD@
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[C@]1(C[C@H]23)N2[C@@H]3C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-4-7-2-1-5-6(3-7)8(5)7/h1-2,4-6,8H,3H2/t5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BIHYHDAQIMVICX-VQVTYTSYSA-N