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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
24262
Molecular Scaffold
diw@@@rdiej[nFYjjdZ`@
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]12)[C@H]2Nc2c1[nH]cn2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-3-4(1)9-6-5(3)7-2-8-6/h2-4,9H,1H2,(H,7,8)/t3-,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FFJPZTDXNDZYJI-IMJSIDKUSA-N