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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
85759
Molecular Scaffold
gGp@DjVXvjjPTP@
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](C1)[C@@H](C2)[C@@H]2[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c8-3-4-1-7(9)6-2-5(4)6/h4-7,9H,1-2H2/t4-,5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PZXBUJVBKWEXHP-GBNDHIKLSA-N