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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
123554
Molecular Scaffold
diw@@@adiUWB[nFZjfdY]@@
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]1C2)N1c1c2[nH]nc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N3/c1-4-3-9(4)6-2-7-8-5(1)6/h2,4,9H,1,3H2,(H,7,8)/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LUSJKCXLFHNLGJ-SCSAIBSYSA-N