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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
66543
Molecular Scaffold
davH@DAIfWBijynZjjhlaIet@
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
C[C@]1([C@@H]2[C@H]3[C@H]4[C@H]12)N3C4=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-7-3-2-5(4(3)7)8(7)6(2)9/h2-5H,1H3/t2-,3-,4-,5+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LKLBDUJVPDTBRP-KJZJDBPNSA-N