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January 28, 2026
C5H9N3O
Datos Químicos de C5H9N3O
ID
23607
Molecular Scaffold
dag@@@IlbbafDwMUUHdi@@
Molecular Formula
C5H9N3O
Elemental Composition %
C: 27.7777777777778%
H: 50%
O: 5.55555555555556%
N: 16.6666666666667%
Weight
127.146
Programa de Cálculo
G16
SMILES
O/N=C1/[C@H]([C@@H]2NC2)NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3O/c9-8-4-2-7-5(4)3-1-6-3/h3,5-7,9H,1-2H2/t3-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HWSOADQQLZSUNV-WUJLRWPWSA-N