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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
14494
Molecular Scaffold
gJq@@eLlcUTiD`@
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@@]1([C@H]2O[C@@H]1C2)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c1-6(3-7)4-2-5(6)8-4/h4-5H,2H2,1H3/t4-,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LHTDTKSGKBHAPY-FPFOFBBKSA-N