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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
17728
Molecular Scaffold
davH@FAJZ}LPbYnjjjjhRSDTY@@
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(C1)[C@@]23O[C@H]4[C@@H]2N1[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO/c1-2-7-4-3-5(7)6(1,4)8-3/h3-5,7H,1-2H2/t3-,4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HBZYQYATILBAOQ-KAZBKCHUSA-N