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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
28166
Molecular Scaffold
dafH@JAJYWJ[jYjP@
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
Cc1nc(C=CC2)c2o1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-5-8-6-3-2-4-7(6)9-5/h2-3H,4H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PMTDEADWIZRPTB-UHFFFAOYSA-N