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January 28, 2026
C5H9N3O
Datos Químicos de C5H9N3O
ID
124800
Molecular Scaffold
gK@ALeKcMH@
Molecular Formula
C5H9N3O
Elemental Composition %
C: 27.7777777777778%
H: 50%
O: 5.55555555555556%
N: 16.6666666666667%
Weight
127.146
Programa de Cálculo
G16
SMILES
C[C@H](c1n[nH]nc1C)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3O/c1-3-5(4(2)9)7-8-6-3/h4,9H,1-2H3,(H,6,7,8)/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KXXUCBDRNFYPPQ-SCSAIBSYSA-N