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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
79263
Molecular Scaffold
dnf@@@RiVDIjZjjk@TQD@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C[C@H]1N2[C@@H](C3)[C@H]2C[C@]13O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-4-7(9)2-5-6(3-7)8(4)5/h4-6,8-9H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IHFDOCZXFGNOFE-MVIOUDGNSA-N