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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
47762
Molecular Scaffold
gOq@@drm[UT@@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
N#C[C@H](CCCC1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h6H,1-4H2/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RWMVCOUKVCLWIC-LURJTMIESA-N