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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
24308
Molecular Scaffold
divH@NAJYUJf{ajijkHaJhC~DcBp
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
C1N2C=C[C@@]3OC[C@H]1[C@@]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-8-3-5-4-9-6(1)7(5)8/h1-2,5-7H,3-4H2/t5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GIXRQKZTQQVJTI-DSYKOEDSSA-N