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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
46645
Molecular Scaffold
dnDH@@RYdjIfjjQHR@
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]1CC2)[C@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-3-5-4-1-2-6(9)7(4)5/h4-5,7H,1-2H2/t4-,5-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ABGMZOWZELUZAE-VPLCAKHXSA-N