Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
56841
Molecular Scaffold
gJp@DjTZj`@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
N#C[C@@H]([C@H]1[C@H]2C[C@@H]1C2)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c8-3-6(9)7-4-1-5(7)2-4/h4-7,9H,1-2H2/t4?,5?,6-,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KUHBEPWSBWYJJE-NDTYDCLXSA-N