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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
66965
Molecular Scaffold
dfDH@@RfTsJJjjjrDdq@@
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
C[C@@]1([C@H]2O[C@@H]3[C@H]12)[C@@H]3C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-7-3(2-8)5-4(7)6(7)9-5/h3-6H,1H3/t3-,4+,5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YNQGXCUBRCBRSK-PJEQPVAWSA-N