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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
28019
Molecular Scaffold
gKQ@@eKcRp@
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
Cc1cc(CC#N)co1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-6-4-7(2-3-8)5-9-6/h4-5H,2H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UEQAAZJIVGGISK-UHFFFAOYSA-N