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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
24716
Molecular Scaffold
diu@@@qJUUpj[aZZjiJcH@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C1[C@@H]2c3cncn3[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-2-6-5(1)7-3-8-4-9(6)7/h3-6H,1-2H2/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BNKUIBVMRBUXSI-RITPCOANSA-N