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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
106392
Molecular Scaffold
dnf@@@RieLIjZjji@bH@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
OC[C@]1(C2)N(C3)[C@H]3[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c9-4-7-1-5(2-7)6-3-8(6)7/h5-6,8-9H,1-4H2/t5?,6-,7?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CVDCQUFUBXASCX-YURFNIAASA-N