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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
17421
Molecular Scaffold
dnfH@FAIfHfifjjlrDf`@
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[C@](C1)([C@H]2N1[C@@H]21)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO/c1-6-2-7-3(4(6)7)5(6)8/h3-4,7H,2H2,1H3/t3-,4-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SVSPKVONLYEVPL-FKZODXBYSA-N