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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
80320
Molecular Scaffold
gGp@Di[DujjRQP@
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#CC(C[C@H]12)=C[C@H]2[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-3-4-1-5-6(2-4)7(5)9/h1,5-7,9H,2H2/t5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JCUUTFTYAMKFKN-RRKCRQDMSA-N