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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
123893
Molecular Scaffold
diW@@@bdie_JxYjiX@@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
C1C=Cc2ncnn2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-2-4-9-6(3-1)7-5-8-9/h1,3,5H,2,4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MYIFQXFSHGCQCO-UHFFFAOYSA-N