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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
108699
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
OC[C@](C1)[C@@]2[C@@H]3N1[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c9-3-4-2-8-6-1-5(4)7(6)8/h4-9H,1-3H2/t4-,5+,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SMZVCNUACNOHFB-BDVNFPICSA-N