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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
37666
Molecular Scaffold
dinH@FAJYUSBinX^FjjjjFDdqEJSSdL@
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
O1[C@@H]([C@@H]2[C@H]34)[C@H]5N3[C@@H]4[C@@H]2[C@@H]15
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-6-1-2-4-3(1)8(4)5(6)7(2)9/h1-8H/t1-,2+,3+,4-,5+,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HCQZYJQYCQNHAI-WBSHHDJDSA-N