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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
18919
Molecular Scaffold
dnV@@@RiVDJbZfjjjjBPdaId@
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[C@]12[C@H]3N4[C@H]3[C@H]1[C@H]2C4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO/c8-6-2-1-7-4(3(2)6)5(6)7/h2-5,7-8H,1H2/t2-,3+,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JZOOVNPEZNNKHQ-GNFDWLABSA-N