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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
44525
Molecular Scaffold
divH@FAIeUJf{aZjjhbeIirABIaX
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=C1[CH][C@@]2N(C3)[C@H]3[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-4-1-5-6(2-4)8-3-7(5)8/h2,5-8H,1,3H2/t5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WVHQBPODMLYUNR-RRKCRQDMSA-N