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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
35560
Molecular Scaffold
dnDH@@RfWJIjjjRIdABYeX
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@]2[C@@H]1OC[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c8-4-5-3-7-6(5)1-2-9-7/h1,5-7H,2-3H2/t5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BOLQWRSVTSPTAO-RRKCRQDMSA-N