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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
45669
Molecular Scaffold
diW@@@pTieWJ[fjid@@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
N=C1N(C=CC2)C2=NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c7-5-4-8-6-2-1-3-9(5)6/h1,3,7H,2,4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OSHITLBBFHJRJL-UHFFFAOYSA-N