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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
78365
Molecular Scaffold
dnf@@@RfzDJjZjjkHVRh@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
O[C@@H]([C@@H]1[C@@H]2O)[C@H]1[C@@]21NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c8-4-2-3(4)6(1-7-6)5(2)9/h2-5,7-9H,1H2/t2-,3-,4+,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WOSLJFUBDNHURG-MDMQIMBFSA-N