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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
16458
Molecular Scaffold
dnf@@@RfuLPjZjjgHbHd@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
O[C@]12C=C[C@H]3[C@@H]1N[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c8-6-2-1-3-4(6)7-5(3)6/h1-5,7-8H/t3-,4-,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DGIQXVNUBTYSMT-MOOBDJKMSA-N