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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
106910
Molecular Scaffold
dnFH@JAIebZfZZjLP@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
CC[C@]1(C=C2)N[C@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-7-4-3-5(9)6(7)8-7/h3-4,6,8H,2H2,1H3/t6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LWOWHKQGNKUFJM-NKWVEPMBSA-N