Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
106120
Molecular Scaffold
dfF@@@RfTsJJjjjrHbi@@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
CO[C@]12[C@@H]3N[C@H]1[C@H]2[C@@H]3O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-9-6-2-3(8)5(6)7-4(2)6/h2-5,7-8H,1H3/t2-,3-,4+,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WZUSJBWMTKSEJC-DVKNGEFBSA-N