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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
41272
Molecular Scaffold
diNH@AAJ[eSBiaxZjjjbaEJPp@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C([C@@H]12)N(C3)[C@@H]2C32[C@H]1OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-4-5-7(2-8(1)5)3-9-6(4)7/h4-6,8H,1-3H2/t4-,5+,6-,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YBAJBTIJMZVEHA-KYDWDHDXSA-N