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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
38556
Molecular Scaffold
diNH@NAJYVaJyaxZjZjjaHbWHX@
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
C1N([C@@H]23)[C@@H]3C=C[C@@]22O[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c1-2-7-5(9-7)3-8-4(1)6(7)8/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
HQMCRCOXJTZLDJ-GBNDHIKLSA-N