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January 28, 2026
C6H5NO
Datos Químicos de C6H5NO
ID
19103
Molecular Scaffold
davH@DAIfWBijynZjjjlQRdty@@
Molecular Formula
C6H5NO
Elemental Composition %
C: 46.1538461538462%
H: 38.4615384615385%
O: 7.69230769230769%
N: 7.69230769230769%
Weight
107.112
Programa de Cálculo
G16
SMILES
O=C1N2[C@H]3[C@@H]1[C@H]1[C@@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5NO/c8-6-3-1-2-4(1)7(6)5(2)3/h1-5H/t1-,2-,3+,4+,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RHCAYUODFIRMDG-BPIYWVGCSA-N