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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
17714
Molecular Scaffold
dnfH@FAIf|KJifjjbRXbeH@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
CN([C@H]1[C@H]23)[C@H]3[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c1-7-4-2-5(7)3(4)6(2)8/h2-5H,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MCOIIIUFAFRGHR-UHFFFAOYSA-N