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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
66949
Molecular Scaffold
dav@@@RfyaBjn[jjjjJIdj`@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
O[C@]1([C@@H]2[C@H]3C[C@H]12)[C@@]31NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-7-4-1-3(5(4)7)6(7)2-8-6/h3-5,8-9H,1-2H2/t3-,4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UOAWJDJOBJSJDD-BNWJMWRWSA-N