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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
33859
Molecular Scaffold
dnf@@@Rf[BrjZjjkDfRh@
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@@]12N[C@H](C3)[C@H]3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c8-3-7-2-5(7)4-1-6(4)9-7/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
AXZAOWZFCVWHNY-MVIOUDGNSA-N