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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
105945
Molecular Scaffold
dnV@@@RieJpbZfjjjjAPdQIh@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
CO[C@]12[C@@H]3N4[C@H]1[C@H]2[C@H]3C4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-9-7-4-3-2-8(5(3)7)6(4)7/h3-6,8H,2H2,1H3/t3-,4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FLMSRPNMGYCNGB-BNWJMWRWSA-N