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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
40331
Molecular Scaffold
dim@@@{IHiGDqBrbkajjjjnAQDfHiRY@@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C1N[C@H]1[C@]12N3[C@@H]4[C@H]3[C@H]2[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c1-2(8-1)7-3-4(7)6-5(3)9(6)7/h2-6,8-9H,1H2/t2-,3-,4+,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AXYBFGJTGOFMFW-XZAJRHLXSA-N