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January 28, 2026
C3H7N5
Datos Químicos de C3H7N5
ID
21101
Molecular Scaffold
gK@ADeKbuH@
Molecular Formula
C3H7N5
Elemental Composition %
C: 20%
H: 46.6666666666667%
O: 0%
N: 33.3333333333333%
Weight
113.124
Programa de Cálculo
G16
SMILES
Cn1nnc(N)c1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H7N5/c1-8-3(5)2(4)6-7-8/h4-5H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AMGJKGBCDLPVSP-UHFFFAOYSA-N