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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
43338
Molecular Scaffold
divH@JAIeeif{aZZjhlUQer@
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=C1C=C[C@@H](C2)[C@H]3N2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-5-2-1-4-3-8-6(4)7(5)8/h1-2,4,6-8H,3H2/t4-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NBKDAGBUHRBWCN-JHYUDYDFSA-N