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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
77063
Molecular Scaffold
gKY@DDfVj@@
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#CC[C@H]([C@@H]1O)NC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c6-2-1-3-4(8)5(9)7-3/h3-4,8H,1H2,(H,7,9)/t3-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QHZWVCJMWUJUEO-IUYQGCFVSA-N