Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
16157
Molecular Scaffold
gGx@@eJqFuSTd@
Molecular Formula
C6H9NO
Elemental Composition %
C: 35.2941176470588%
H: 52.9411764705882%
O: 5.88235294117647%
N: 5.88235294117647%
Weight
111.143
Programa de Cálculo
G16
SMILES
OC[C@@]12N[C@@H]1C=CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c8-4-6-3-1-2-5(6)7-6/h1-2,5,7-8H,3-4H2/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AJZUEDZXVDHONN-NTSWFWBYSA-N