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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
37017
Molecular Scaffold
divH@LAJVmpb[aijjeDaH@
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
C1[C@@]23N=CO[C@]13CC=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-2-6-4-7(6,3-1)9-5-8-6/h1-2,5H,3-4H2/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YWXTXLYRLXSVRJ-RQJHMYQMSA-N