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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
45657
Molecular Scaffold
diVH@DAIfUInEjje@@
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=C1N(CC=C2)C2=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c9-7-4-3-6-2-1-5-8(6)7/h1-3H,4-5H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NRORONTUMLVNCK-UHFFFAOYSA-N