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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
11865
Molecular Scaffold
dafH@LAJYhj[jZi`@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
N=C1OC2(CC2)C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c7-5-1-2-6(8-5)3-4-6/h1-2,7H,3-4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PWMSMHVUFHRZII-UHFFFAOYSA-N