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January 28, 2026
C4H7N3O
Datos Químicos de C4H7N3O
ID
12297
Molecular Scaffold
gOu@EPdrm[UT@b[@
Molecular Formula
C4H7N3O
Elemental Composition %
C: 26.6666666666667%
H: 46.6666666666667%
O: 6.66666666666667%
N: 20%
Weight
113.12
Programa de Cálculo
G16
SMILES
[NH][C@]1NCCNC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H8N3O/c5-3-4(8)7-2-1-6-3/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WMJQMYJJDNUNFN-VKHMYHEASA-N