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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
35205
Molecular Scaffold
dndH@@RfzDJjZjjkHfRh@
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]1O[C@@]11[C@H](C2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-3-6-7(9-6)2-4-1-5(4)7/h4-6H,1-2H2/t4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GAJRQQYDQJFGCI-MVIOUDGNSA-N