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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
38116
Molecular Scaffold
diu@@@qJVUpb[aZjjeDaH@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C1N2C=N[C@H]3[C@]12C=CC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-2-6-7(3-1)4-9(7)5-8-6/h1,3,5-6H,2,4H2/t6-,7-,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PLXYKGSQTGCKOV-UMPGHQJDSA-N