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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
36178
Molecular Scaffold
dfDH@@RftqBJjjjqIbJ@@
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
N#CC[C@@]12O[C@H]3[C@@H]1C[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-2-1-7-4-3-5(7)6(4)9-7/h4-6H,1,3H2/t4-,5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ONQUTBXGAYZFSF-GBNDHIKLSA-N