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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
44028
Molecular Scaffold
diNH@BAIfmrjynXVjjjbRTfgP@
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
O=C1[C@@]2([C@@H]3C4)N[C@H]3[C@@]24C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c9-4-2-6-1-3-5(6)8-7(3,4)6/h3,5,8H,1-2H2/t3-,5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QJGWHIRNERQJTM-SHUUEZRQSA-N