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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
119640
Molecular Scaffold
dfF@@@RiXSBJjjjpIBR@@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CCO[C@@]1(C2)[C@@H]3N2[C@@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-2-9-7-3-5-6(7)8(5)4-7/h5-6,8H,2-4H2,1H3/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HCDBPNFSZVZVOC-QYNIQEEDSA-N