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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
131122
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
O[C@@H](C=O)c1ccn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c8-3-5(9)4-1-2-6-7-4/h1-3,5,9H,(H,6,7)/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LKKLCBHDFXFQKN-YFKPBYRVSA-N