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January 28, 2026
C5H8N2O
Datos Químicos de C5H8N2O
ID
14249
Molecular Scaffold
dnEH@LXDigPjZfjdQE@@
Molecular Formula
C5H8N2O
Elemental Composition %
C: 31.25%
H: 50%
O: 6.25%
N: 12.5%
Weight
112.132
Programa de Cálculo
G16
SMILES
C[C@H]([C@@H]1O2)N[C@H]1C2=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O/c1-2-4-3(7-2)5(6)8-4/h2-4,6-7H,1H3/t2-,3-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RKQLMAFXBHJQHV-YVZJFKFKSA-N