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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
18139
Molecular Scaffold
gJq@@eLmcUTiM@@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
C[C@H]([C@H]12)[C@H]2O[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c1-3-5-4(2-7)8-6(3)5/h3-6H,1H3/t3-,4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RALUOPBCUFKJRY-AZGQCCRYSA-N