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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
37149
Molecular Scaffold
dim@@@EJfyPdhfhVzjjjjxEBRXbeQd@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C([C@H]12)[C@@H]2N2[C@@H]3[C@@]11N[C@@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c1-2-3(1)9-5-4-6(9)7(2,5)8-4/h2-6,8-9H,1H2/t2-,3+,4-,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CZICHYHNGKVDTI-BWVTUPHNSA-N