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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
124001
Molecular Scaffold
diW@@@adiUWBxYjfX@@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
C(C=C1)Nc2c1[nH]nc2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-2-5-6(7-3-1)4-8-9-5/h1-2,4,7H,3H2,(H,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VHLFVXPICGOUKG-UHFFFAOYSA-N