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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
8584
Molecular Scaffold
daVH@LAJYmBkfzfjjqHTz@@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
N=C1O[C@]2(C3)[C@H]1[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c7-5-4-3-1-6(4,2-3)8-5/h3-4,7H,1-2H2/t3?,4-,6?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RSUYKJSYLRLIHD-NHTYNGABSA-N