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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
108387
Molecular Scaffold
gJq@@eLmcUUM@@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
CC[C@@]12OC[C@H]2[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-7-5(3-8)6(7)4-9-7/h5-6H,2,4H2,1H3/t5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NNNSVGYVMSDMBU-LYFYHCNISA-N