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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
125865
Molecular Scaffold
dag@@@aDi[InZjV@@
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@@H]1c2cnnn2C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-5-2-3-9-6(5)4-7-8-9/h2-5H,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IWAORFPMXOEYMB-RXMQYKEDSA-N