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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
37492
Molecular Scaffold
diNH@NAJYWPljnxZjjjfbILaJerABYcX
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([CH]1)N2[C@H]3[C@@]1[C@@H]1O[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-8-4-3(1)6-5(8)7(4)9-6/h1,3-8H,2H2/t3-,4-,5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NZODDOOVYNDYSW-RRNSMKEASA-N