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January 28, 2026
C6H5NO
Datos Químicos de C6H5NO
ID
19027
Molecular Scaffold
daVH@BAIfTjifyjjjIDTiL`_pfXv@
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=C1[C@@H]2N(C3)[C@@H]2[C@@]3[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c8-4-1-3-2-7-5(3)6(4)7/h1,3,5-7H,2H2/t3-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BADAQHQFJLVGFT-LFRDXLMFSA-N