Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
80917
Molecular Scaffold
dnfH@JAJ[hPjIjjjdaE@@
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)N[C@@H]2[C@]11OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-5-4(8)3(7-5)6(5)2-9-6/h3-4,7-8H,2H2,1H3/t3-,4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VBNNTEPBDSTPLY-AZGQCCRYSA-N