Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
94751
Molecular Scaffold
gGq@@eLxzuUTt@
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]1[C@H](C2)[C@@]2(C#N)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-5-3-9-7(4-8)2-6(5)7/h5-6H,2-3H2,1H3/t5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VIRHVMZVPFMMFM-DSYKOEDSSA-N