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January 28, 2026
C4H7N5
Datos Químicos de C4H7N5
ID
129698
Molecular Scaffold
dad`@@aJRevpfyjjX@@
Molecular Formula
C4H7N5
Elemental Composition %
C: 25%
H: 43.75%
O: 0%
N: 31.25%
Weight
125.135
Programa de Cálculo
G16
SMILES
Nc(nn[nH]1)c1N1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N5/c5-3-4(7-8-6-3)9-1-2-9/h1-2H2,(H3,5,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OIMXDESRHXUQCM-UHFFFAOYSA-N