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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
45659
Molecular Scaffold
diVH@DAIemJnEjjiSITABEeX
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=C1N[CH][C@@]2C=CC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-7-6-3-1-2-5(6)4-8-7/h1-2,4-6H,3H2,(H,8,9)/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GZAFFLPBOPYREJ-NTSWFWBYSA-N