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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
133830
Molecular Scaffold
dau@@@KIHhbfYQLwUUUUPJIbiL`_pdXR@
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@@]12N3[C@]4[N][C@@H]1C[C@H]4[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11N2/c1-7-4-2-3-5(7)9(7)6(3)8-4/h3-6,8-9H,2H2,1H3/t3-,4-,5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LKDPIKHZURCZNE-YPPKRKOXSA-N