Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
63047
Molecular Scaffold
dnfH@FAJYTpjIjjjbaILQP@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
C[C@@]1([C@H]2O[C@H]3[C@@H]1N[C@@H]23)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-6(8)4-3-2(7-4)5(6)9-3/h2-5,7-8H,1H3/t2-,3-,4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DHWCLBWIFLYMCV-GKFJPSPNSA-N