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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
45613
Molecular Scaffold
diWH@BhPRgexQnjZfha@@
Molecular Formula
C5H7N3O
Elemental Composition %
C: 31.25%
H: 43.75%
O: 6.25%
N: 18.75%
Weight
125.131
Programa de Cálculo
G16
SMILES
N=C1NC([C@@H]2OC2)=NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c6-4-1-7-5(8-4)3-2-9-3/h3H,1-2H2,(H2,6,7,8)/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ABMJFKFSPZXDHF-VKHMYHEASA-N