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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
41301
Molecular Scaffold
diNH@AAJZuSBYaxZjjjjbYBSPX@
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]2[C@H]2[C@]13OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-4-6-5-2-9-7(4,5)3-8(1)6/h4-6,8H,1-3H2/t4-,5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LYCLGVFSOGQSBM-DBRKOABJSA-N