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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
113470
Molecular Scaffold
dnf@@@rRHrLPjZjji@dP@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CO[C@@H](C1)[C@]11[C@H](C2)N2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-9-6-2-7(6)4-8-3-5(7)8/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
YOTODBYQRBMDRY-ACZMJKKPSA-N