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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
31369
Molecular Scaffold
gFy@LDiTvfdADV@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
CO[C@@]1OC=NC([NH])=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N2O2/c1-8-5-2-4(6)7-3-9-5/h2-3,5-6H,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CMSJWQBNUCIFLC-RXMQYKEDSA-N