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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
67366
Molecular Scaffold
daUH@JxDimtqBijjfhhRSDT@
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=C1N[C@H]2[C@@H]3O[C@H]2[C@]13O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c6-4-5(8)2-1(7-4)3(5)9-2/h1-3,8H,(H2,6,7)/t1-,2+,3-,5+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SKOOPQRPGMXOKM-MSMWSGRESA-N