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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
80049
Molecular Scaffold
daV@@@RfvaJYnjfjlaDfP@
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@H]([C@H]12)[C@H]2C=C[C@@]11NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-6-4-1-2-7(3-8-7)5(4)6/h1-2,4-6,8-9H,3H2/t4-,5+,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HAMYEEPNBNFOEN-BWBBJGPYSA-N