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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
79592
Molecular Scaffold
dfF@@@ReXSBJjjjqEbJ@@
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]1[C@@H]2[C@@]3(C=O)N[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-3-4-5(3)7(2-9)6(4)8-7/h2-6,8H,1H3/t3-,4-,5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MSNGMVKHBFIRMC-NYMZXIIRSA-N