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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
49535
Molecular Scaffold
gJp@DjTZj`@
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#C[C@@H]([C@@H]1C2)[C@@H]2[C@H]1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-2-6-4-1-5(6)7(4)3-9/h3-7H,1H2/t4-,5+,6+,7-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JQJHAHOCRNGHPD-RNGGSSJXSA-N