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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
73721
Molecular Scaffold
daVH@JAJUdjkfzjjjsERz@@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C[C@@]1([C@@H]2C3)N2[C@H]3COC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-7-4-9-3-5-2-6(7)8(5)7/h5-6,8H,2-4H2,1H3/t5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BBGHOWWDJOLHHS-LYFYHCNISA-N