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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
4189
Molecular Scaffold
dnF@@@RYXjiffjSIT@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
O/N=C1C=C[C@@H]2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c8-7-6-2-1-4-3-5(4)6/h1-2,4-5,8H,3H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DJMHCCMNVXUGSS-CRCLSJGQSA-N