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January 28, 2026
C5H7N3
Datos Químicos de C5H7N3
ID
18375
Molecular Scaffold
dag@@@sdiYRinZjiQDT@
Molecular Formula
C5H7N3
Elemental Composition %
C: 33.3333333333333%
H: 46.6666666666667%
O: 0%
N: 20%
Weight
109.132
Programa de Cálculo
G16
SMILES
C1[C@@H]2N=CNC=N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3/c1-4-5(1)8-3-6-2-7-4/h2-5H,1H2,(H,6,7,8)/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CRAUVFNECAWJAX-WHFBIAKZSA-N