Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
40439
Molecular Scaffold
divD@NAdii{JqnFjjjlbYBP@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
C1[C@]2([C@@H]3NC3)OCO[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-5-6(1,4-2-7-4)9-3-8-5/h4-5,7H,1-3H2/t4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UYHFJMCIMVWCCO-HSUXUTPPSA-N