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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
73993
Molecular Scaffold
daVH@DAIfjIfyjjjpeTY@aLql@
Molecular Formula
C7H7NO
Elemental Composition %
C: 43.75%
H: 43.75%
O: 6.25%
N: 6.25%
Weight
121.139
Programa de Cálculo
G16
SMILES
C[C@@]([C@]1[C@@H]2N3[C@@H]2C1)C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-3-4-2-5-6(4)8(5)7(3)9/h3-6H,2H2,1H3/t3-,4+,5-,6-,8?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RUQTZQYHCQNSBP-YWVKXGPRSA-N