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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
67756
Molecular Scaffold
daVH@BAIf_BIfyjijsHRZ@@
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=C[C@@H]23)N2[C@@H]3C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c1-7-3-2-4-5(6(7)9)8(4)7/h2-5,8H,1H3/t4-,5+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FNIMEWUBWZEMOA-HBPOCXIASA-N