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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
113036
Molecular Scaffold
gKP@DiVj@@
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]1C=C[C@@H](CO)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c8-4-6-1-2-7(3-6)5-9/h1-2,6-7,9H,3,5H2/t6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XBMNPIHVULHPAC-NKWVEPMBSA-N