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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
36248
Molecular Scaffold
dfF@@@RiXSBJjjjHIBRE@@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
N#CC[C@@H]1N2[C@H]3[C@@H]1C[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c8-2-1-5-4-3-6-7(4)9(5)6/h4-7,9H,1,3H2/t4-,5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FODAODCAIANPJT-YTLHQDLWSA-N