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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
44587
Molecular Scaffold
divH@LAJYoJj[aijjhdQRdrABEgX
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
N=C1O[C@@H]2[C@@H]3[C@]1[CH]C[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c8-7-4-2-1-3-5(4)6(3)9-7/h2-6,8H,1H2/t3-,4+,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LJEUKCNVGCJRHH-VANKVMQKSA-N