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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
24403
Molecular Scaffold
diVH@LAJYWJnFiZi@@
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
C1Nc(occ2)c2C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-2-6-3-5-9-7(6)8-4-1/h1-3,5,8H,4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RFIXZCPWPKOUJL-UHFFFAOYSA-N