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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
71071
Molecular Scaffold
daVH@LAJY]BJfzfjjPeT@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C[C@@]12OC3=NCC[C@@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-7-4-2-3-8-6(9-7)5(4)7/h4-5H,2-3H2,1H3/t4-,5+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NQKYOIARERBHQM-HBPOCXIASA-N