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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
39718
Molecular Scaffold
diNH@JAJ[gaBjnxZjijjbYBUSd@
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
C1O[C@]1([C@@H]12)[C@H]3N1[C@@H]2C=C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c1-2-5-7(3-9-7)6-4(1)8(5)6/h1-2,4-6,8H,3H2/t4-,5+,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GOCLUSLMLSKLMZ-BWBBJGPYSA-N