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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
71981
Molecular Scaffold
dfD@@DjYBrbjjjdBP`@
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@@](C1)([C@@H]2[C@H]1C1)[C@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-3-6-1-4-2-7(6,9)5(4)6/h4-5,9H,1-2H2/t4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ATQGBSKWBHEQLM-MVIOUDGNSA-N