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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
34994
Molecular Scaffold
dnf@@@ReZDJjZjjhhRSER@
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]2[C@@H]3N[C@@H]3C[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c8-2-4-3-1-5-7(9-5)6(3)4/h3-7,9H,1H2/t3-,4-,5+,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JKSKSHFEKUYRJW-NEVCITSRSA-N