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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
49154
Molecular Scaffold
dnf@@@RieLrbZjjd`dIEd@
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=CC1=C[C@@H]2N3[C@H]1C[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-3-4-1-6-7-2-5(4)8(6)7/h1,3,5-8H,2H2/t5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AGLBDMYOUFJUIG-RRKCRQDMSA-N