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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
108161
Molecular Scaffold
dnf@@@Ri^DpjZjjh`TQDRABEcX
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
OC[C@@]12N(C3)[C@@H]1[C@@]3[CH]C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c9-4-7-2-1-5-3-8(7)6(5)7/h1,5-6,8-9H,2-4H2/t5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GBYBBBXFIUFFNO-LYFYHCNISA-N