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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
19549
Molecular Scaffold
dfF@@@RidKJJjjjpDTi@@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
O=C[C@]12N3C[C@H]1[C@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO/c8-3-6-4-1-7(6)2-5(4)6/h3-5,7H,1-2H2/t4-,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PABBTPKJMWZIHC-FPFOFBBKSA-N