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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
35348
Molecular Scaffold
dnf@@@RfmLIjZjjkHfIh@
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]1N[C@]2(C3)[C@H]1[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c8-3-5-6-4-1-7(6,2-4)9-5/h4-6,9H,1-2H2/t4?,5-,6-,7?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WGULYFYBFSAOPY-RKXXOXFUSA-N