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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
16847
Molecular Scaffold
dafH@FAIeVf[ffjhi@@
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=C1C=CN(C2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c8-6-1-2-7-4-5(7)3-6/h1-2,5H,3-4H2/t5-,7?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IKHGXMIBSOXEKA-FOUAAFFMSA-N