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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
72313
Molecular Scaffold
dnfH@LAJYTHjijjjlaHjPOxRLq@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
N[C@@]1([C@@]([N]C2)O[C@@H]11)[C@@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O2/c6-5-2-4(5,8)1-7-3(5)9-2/h2-3,7-8H,1,6H2/t2-,3+,4+,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YXAPUTGNNRQTBZ-STGXQOJASA-N