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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
66677
Molecular Scaffold
dff@@@RiXSBrbjjjj`bSDTi@@
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@@]1([C@H]2[C@H]34)N3[C@@H]1[C@]24C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c1-6-3-4-7(3,2-9)5(6)8(4)6/h2-5,8H,1H3/t3-,4-,5+,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BLNXKNROMSBJCC-VEIUFWFVSA-N