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January 28, 2026
C5H8N4
Datos Químicos de C5H8N4
ID
125965
Molecular Scaffold
dad`@@aJRevpfyjjX@@
Molecular Formula
C5H8N4
Elemental Composition %
C: 29.4117647058824%
H: 47.0588235294118%
O: 0%
N: 23.5294117647059%
Weight
124.147
Programa de Cálculo
G16
SMILES
C[C@@H](C1)N1c1cnn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N4/c1-4-3-9(4)5-2-6-8-7-5/h2,4H,3H2,1H3,(H,6,7,8)/t4-,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OPZQPECDXXFORD-UGZZBTRQSA-N