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January 28, 2026
C4H7N5
Datos Químicos de C4H7N5
ID
130214
Molecular Scaffold
dad`@@cFrQJFXS]MUMEH@
Molecular Formula
C4H7N5
Elemental Composition %
C: 25%
H: 43.75%
O: 0%
N: 31.25%
Weight
125.135
Programa de Cálculo
G16
SMILES
Nc1n[nH]nc1[C@@H]1NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N5/c5-4-3(2-1-6-2)7-9-8-4/h2,6H,1H2,(H3,5,7,8,9)/t2-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TWWCWAGZIKALRA-UWTATZPHSA-N