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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
68539
Molecular Scaffold
daV@@@RigSJYnjjZlAPd`@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
O[C@@]1(C2)C=C[C@H]2N2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c9-7-2-1-5(3-7)8-4-6(7)8/h1-2,5-6,8-9H,3-4H2/t5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XAESDRHQWBLWIZ-DSYKOEDSSA-N