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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
133881
Molecular Scaffold
dinH@FAJZuSDInX^FjjjjzHbrDfgHX@
Molecular Formula
C7H7NO
Elemental Composition %
C: 43.75%
H: 43.75%
O: 6.25%
N: 6.25%
Weight
121.139
Programa de Cálculo
G16
SMILES
C([C@@H]12)[C@]34O[C@@H]5[C@H]3N1[C@H]2[C@H]45
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c1-2-4-3-5-6(8(2)4)7(1,3)9-5/h2-6,8H,1H2/t2-,3-,4-,5+,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YWCIXNWQPIHHKZ-NYLBLOMBSA-N