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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
40329
Molecular Scaffold
dim@@@YJe~cDKJJnFjjjjXIDRXbUH@
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(C1)N1[C@@]12[C@H]3N4[C@@H]1[C@@H]2[C@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c1-2-8(1)7-3-4-6(7)9(4)5(3)7/h3-6,9H,1-2H2/t3-,4-,5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AXHARVUDWHBUHV-YPPKRKOXSA-N