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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
44529
Molecular Scaffold
divH@DAIeUJf{aZjjhbUQetABYeX
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
O=C([CH]1)N[C@@H]2[C@@]1[C@H]1[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-6-2-5-3-1-4(3)7(5)8-6/h2-5,7H,1H2,(H,8,9)/t3-,4-,5+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CJLZEAADKVPKPI-YCHQMNKZSA-N