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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
49430
Molecular Scaffold
dnf@@@RiVDJbZjjh`dIHRABEcX
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[C@@H]1[C@]([CH]C2)[C@@H]3N2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-3-5-4-1-2-8-6(4)7(5)8/h1,3-8H,2H2/t4-,5+,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SOPKASIVLYIJPX-VZFHVOOUSA-N