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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
37021
Molecular Scaffold
divH@LAJVmrj[aijZiDeP@
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@]23OC=N[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/h1,3,5H,2,4H2/t6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XTVWYGSUFZKLCW-NKWVEPMBSA-N