Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
75772
Molecular Scaffold
gKQ@@dsbuP@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C[C@H]([C@](C)(C1)C#N)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-5-6(9)3-7(5,2)4-8/h5H,3H2,1-2H3/t5-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BFDHAXQTQGNOKY-CAHLUQPWSA-N