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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
125613
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
Cc1n[nH]c(CC#N)c1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-5-4-6(2-3-7)9-8-5/h4H,2H2,1H3,(H,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WTVPXADYVCPMHC-UHFFFAOYSA-N