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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
20180
Molecular Scaffold
daVH@LAJY]BJfzfjjqHRj@@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
C1[C@H]([C@H]23)[C@H]3OC2=NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c1-2-7-6-4-3(1)5(4)8-6/h3-5H,1-2H2/t3-,4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LUORXIZGBDILTL-YUPRTTJUSA-N