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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
17754
Molecular Scaffold
dff@@@RiXSBrbjjjh`dIIR@
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@@]1([C@H]2[C@H]34)N3[C@H]4[C@@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO/c1-5-3-2-4(7(2)5)6(3,5)8/h2-4,7-8H,1H3/t2-,3-,4+,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZDSPIPCINAJPSP-RWOPYEJCSA-N