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January 28, 2026
C4H7N5
Datos Químicos de C4H7N5
ID
29213
Molecular Scaffold
gFt@AdiTuihADn@
Molecular Formula
C4H7N5
Elemental Composition %
C: 25%
H: 43.75%
O: 0%
N: 31.25%
Weight
125.135
Programa de Cálculo
G16
SMILES
N[C@]1NC([NH])=NC=C1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H8N5/c5-2-1-8-4(7)9-3(2)6/h1,3,7H,5-6H2,(H,8,9)/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QVSZDRRUDBMNNN-VKHMYHEASA-N