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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
78404
Molecular Scaffold
daVH@FAIfwBifyjjjIHTjL`@
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]([C@@H]12)N1[C@H](C1)[C@@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-3-7-6-4(8(3)7)2-5(6)9/h3-4,6-8H,2H2,1H3/t3-,4+,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CCVXYZUWQPOFAY-GFKUXRSRSA-N