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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
45296
Molecular Scaffold
diVH@LCIEEBbkaijjTQT`_paYV@
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=C([CH]1)O[C@@H]2[C@@]1C=CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c8-7-4-5-2-1-3-6(5)9-7/h1-2,4-6,8H,3H2/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YUOSIVCBOJAVFM-RITPCOANSA-N