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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
18776
Molecular Scaffold
dnVH@FAJYTpjIjZjjjjDdqTf`@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
C[C@]12N3[C@@H]4[C@H]1O[C@@H]4[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO/c1-6-4-3-2(7(4)6)5(6)8-3/h2-5,7H,1H3/t2-,3+,4+,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GSRYTMPQWIIWBO-YDMGZANHSA-N