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January 28, 2026
C7H5NO
Datos Químicos de C7H5NO
ID
130511
Molecular Scaffold
diVH@HAJVUInFfiZaDC~DSFp
Molecular Formula
C7H5NO
Elemental Composition %
C: 50%
H: 35.7142857142857%
O: 7.14285714285714%
N: 7.14285714285714%
Weight
119.123
Programa de Cálculo
G16
SMILES
[CH]1C2=CC=C[C@@]2ON=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6NO/c1-2-6-4-5-8-9-7(6)3-1/h1-5,7H/t7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LRLOAJVPVQHOKQ-ZETCQYMHSA-N