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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
24286
Molecular Scaffold
divH@NAJUVpfGaiZjiJPp@
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
C1c2cocc2[C@@H]2N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-4-2-9-3-5(4)7-6(1)8-7/h2-3,6-8H,1H2/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZWRCIPBNMYNRNY-RQJHMYQMSA-N