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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
69684
Molecular Scaffold
dfD@@DjVLPbjjjlaHb`@
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
N#C[C@H]([C@@H]1[C@@H]2C3)[C@H]1[C@]23O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-2-3-5-4-1-7(4,9)6(3)5/h3-6,9H,1H2/t3-,4-,5+,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PWYVAUDVRLNCOD-PAMBMQIZSA-N