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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
36159
Molecular Scaffold
dfF@@@RidqBrjjjpDdq@@
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@]1(C2)N3[C@@H]2[C@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c8-2-1-7-3-5-6(4-7)9(5)7/h5-6,9H,1,3-4H2/t5-,6+,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UYYNPHGCYHXBMV-ZMONIFLSSA-N