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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
72046
Molecular Scaffold
dfF@@@RiXSBJjjjPDR@
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@@]1(C[C@H]2C3)N3[C@@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c1-6-2-5-3-9(6)7(5,6)4-8/h5,9H,2-3H2,1H3/t5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OQOFDUZWVVWXJB-LYFYHCNISA-N