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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
48926
Molecular Scaffold
dnV@@@RieJpbZfjjjjAPdUQh@
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@]1(C2)[C@H]3N2[C@H]2[C@@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-2-7-1-8-5-3(4(5)7)6(7)8/h2-6,8H,1H2/t3-,4-,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VJEHFWXXFPMGIZ-OVHBTUCOSA-N