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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
46783
Molecular Scaffold
dadD@@iJYf[jjjdbL`_qBX
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
[NH][C@@]1O[C@H](C2)C[C@H]2CO1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10NO2/c7-6-8-3-4-1-5(2-4)9-6/h4-7H,1-3H2/t4?,5?,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ROYDTCPRFMUHSN-WRVKLSGPSA-N