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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
110455
Molecular Scaffold
dfF@@@RiXSBJjjjHEDQD`@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C[C@H]([C@H]1[C@H]23)N2[C@H]3[C@@H]1OC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-3-4-5-6(8(3)5)7(4)9-2/h3-8H,1-2H3/t3-,4-,5+,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CHEPQZZZAKZNRR-NEVCITSRSA-N