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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
48692
Molecular Scaffold
gJp@DjYdZjiH@
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](C1)[C@H](C2)[C@@]12C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-3-5-1-7(4-9)2-6(5)7/h4-6H,1-2H2/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UCGPMNAUMWZQEO-QYNIQEEDSA-N