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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
92029
Molecular Scaffold
daV@@@ReYaJZnjjjbbHleH@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
O[C@@H]1[C@@H]2N[C@@H]2[C@H](C2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c9-5-2-3-1-4(3)6-7(5)8-6/h3-9H,1-2H2/t3-,4+,5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OHSWUMPXXANCQQ-REQIZBSHSA-N