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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
44593
Molecular Scaffold
divH@FAIfUIf{aZjjhdaQetABIeX
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
O=C(C1)[C@]2[C@H]3N1[C@H]3C[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-6-3-8-5-2-1-4(6)7(5)8/h1,4-5,7-8H,2-3H2/t4-,5-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JDVNONSPXKCTBO-VPLCAKHXSA-N