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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
40085
Molecular Scaffold
divH@NCIEDcLhfxZjjjrIdZ@aLrl@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C1N[C@]1(C1)[C@]2[C@@H]1OC[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-2-9-6-3-7(4-8-7)5(1)6/h1,5-6,8H,2-4H2/t5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MYVIJLZRRJHRRS-XVMARJQXSA-N