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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
87601
Molecular Scaffold
daV@@@RiiSBzfjjidBH`@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
O[C@@H](C1)[C@]11N(C2)[C@H]2C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c9-6-3-7(6)2-1-5-4-8(5)7/h1-2,5-6,8-9H,3-4H2/t5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RUSGYGXPGSASPB-ACZMJKKPSA-N