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January 28, 2026
C7H5NO
Datos Químicos de C7H5NO
ID
33623
Molecular Scaffold
dnTH@@RfULJbZfjjjjaIBeIh@
Molecular Formula
C7H5NO
Elemental Composition %
C: 50%
H: 35.7142857142857%
O: 7.14285714285714%
N: 7.14285714285714%
Weight
119.123
Programa de Cálculo
G16
SMILES
N#C[C@]12[C@H]3O[C@@H]1[C@H]1[C@@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H5NO/c8-1-7-4-2-3(4)6(7)9-5(2)7/h2-6H/t2-,3+,4-,5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LXZWUVSDAKNQPQ-XEWORZBESA-N