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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
41454
Molecular Scaffold
diNH@FAJZ{SBXnXZjjjbbXbcP@
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@@]23N(CC4)[C@@H]1[C@@]24OC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-2-8-5-3-6(8)4-9-7(1,5)6/h5,8H,1-4H2/t5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MNWOIYNWJRCIJZ-LYFYHCNISA-N