Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
37321
Molecular Scaffold
diNH@JAJUfaJYnxZjjjfaILaQit@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C1[C@H]2[C@H]3O[C@H]3[C@H]3N[C@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-3(1)6-7(9-6)5-4(2)8-5/h2-8H,1H2/t2-,3+,4-,5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MOQXPJIJMPAJIN-XEWORZBESA-N