Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
83033
Molecular Scaffold
gGx@@eJqFuSRdR@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
CN1[C@@H]2C(C=O)=CC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-8-6-3-2-5(4-9)7(6)8/h2,4,6-7H,3H2,1H3/t6-,7+,8?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CESNQXTVBJNACO-KJFJCRTCSA-N