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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
90215
Molecular Scaffold
dav@@@rRJPhRUaMuUUUDDbHbP@
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@@]2(C3)[C@]11N3[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c9-5-2-6-1-4-7(5,6)3-8(4)6/h4-5,8-9H,1-3H2/t4-,5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FFQGOBSHOYCRSB-AXMZGBSTSA-N