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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
20260
Molecular Scaffold
davH@NAJYgFKjZnjjjihbSIRY`@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
C1N2[C@H]3[C@@H]1O[C@H]1[C@@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO/c1-2-4-3-5(7(1)4)6(3)8-2/h2-7H,1H2/t2-,3-,4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DEDIMLDAJVFUKR-DGPNFKTASA-N