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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
35490
Molecular Scaffold
dnf@@@RigJJbZjjh`dHiT@
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#C[C@@H]1[C@H]([C@@H]2C3)[C@H]2N3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c8-1-4-2-9-3-5-6(4)7(5)9/h4-7,9H,2-3H2/t4-,5+,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PFSGGGVXZKCLJH-WNJXEPBRSA-N