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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
34388
Molecular Scaffold
dnDH@@RfuLijjibD@
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@@]12C=CC[C@@H]1OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-4-7-3-1-2-6(7)9-5-7/h1,3,6H,2,5H2/t6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JATUGAWJFJKUBP-NKWVEPMBSA-N