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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
25281
Molecular Scaffold
diVH@BAIfUInEjZi@@
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=C1c2cccn2CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c9-7-3-5-8-4-1-2-6(7)8/h1-2,4H,3,5H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JXGLKOLYBRHCBH-UHFFFAOYSA-N