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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
79225
Molecular Scaffold
dfD@@DjYBrbjjjlbEJP@
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
N#C[C@@]1([C@H]2[C@@H]3[C@H]2C1)[C@H]3O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-2-7-1-3-4(5(3)7)6(7)9/h3-6,9H,1H2/t3-,4-,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GTCRVDSCFOOPHC-OVHBTUCOSA-N