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January 28, 2026
C4H7N5
Datos Químicos de C4H7N5
ID
127701
Molecular Scaffold
daf`@@cB[IDhYaMtuUTT`_pdHR@
Molecular Formula
C4H7N5
Elemental Composition %
C: 25%
H: 43.75%
O: 0%
N: 31.25%
Weight
125.135
Programa de Cálculo
G16
SMILES
CN1[N]N=C([C@@H]2NC2)[N]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H9N5/c1-9-7-4(6-8-9)3-2-5-3/h3,5,8H,2H2,1H3,(H,6,7)/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LZYGMUWCYSKYBK-GSVOUGTGSA-N