Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
78402
Molecular Scaffold
daVH@DAIfwBifyjjjpiTY@@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C[C@@H]([C@@H]1[C@@H]2C3)[C@H]1N2C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-3-6-4-2-5(9)8(4)7(3)6/h3-4,6-7H,2H2,1H3/t3-,4-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HZJVHVAEDWGPSJ-VLVWYGMNSA-N