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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
110659
Molecular Scaffold
dnf@@@RiVDJbZjjh`dIHRABEcX
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
CO[C@@H]1[C@]([CH]C2)[C@@H]3N2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-9-7-4-2-3-8-5(4)6(7)8/h2,4-8H,3H2,1H3/t4-,5+,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NGFSVYSZOSHPAU-XZBKPIIZSA-N