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January 28, 2026
C5H9N3O
Datos Químicos de C5H9N3O
ID
55939
Molecular Scaffold
gJx@@eSLcUTaI@@
Molecular Formula
C5H9N3O
Elemental Composition %
C: 27.7777777777778%
H: 50%
O: 5.55555555555556%
N: 16.6666666666667%
Weight
127.146
Programa de Cálculo
G16
SMILES
NC(N[C@@H]1[C@H](C2)N2C1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H10N3O/c6-5(9)7-3-1-8-2-4(3)8/h3-4,8H,1-2H2,(H3,6,7,9)/t3-,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DRHQZEFNEBGMBD-IMJSIDKUSA-N