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January 28, 2026
C4H7N5
Datos Químicos de C4H7N5
ID
129798
Molecular Scaffold
dad`@@aFRempfyjjX@@
Molecular Formula
C4H7N5
Elemental Composition %
C: 25%
H: 43.75%
O: 0%
N: 31.25%
Weight
125.135
Programa de Cálculo
G16
SMILES
Nc1c(NCC2)n2nn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N5/c5-3-4-6-1-2-9(4)8-7-3/h6H,1-2,5H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JQPFPSSVBWBUJJ-UHFFFAOYSA-N