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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
120104
Molecular Scaffold
dfF@@@RiXqBJjjjHEBQE@@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
OCC[C@@H]1[C@@H]2N(C3)[C@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c9-2-1-4-6-5-3-8(5)7(4)6/h4-9H,1-3H2/t4-,5+,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DAFPWGWWEMXLIX-BDVNFPICSA-N